GENERAL INFO

Title: TS65
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35052
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H6N
Calculation type: Geometry optimization TS
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.018632331 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 2.6961 0.6072 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2248 -49.9541 -55.5647 -6.7831 -1.5499 0.1327

JOB |

Energies

Energy Value Units
SCF Done: -363.018632331 Eh
Zero-point correction 0.112825 Eh
Thermal correction to Energy 0.118715 Eh
Thermal correction to Enthalpy 0.119659 Eh
Thermal correction to Gibbs Free Energy 0.082120 Eh
Sum of electronic and zero-point Energies -362.905808 Eh
Sum of electronic and thermal Energies -362.899917 Eh
Sum of electronic and thermal Enthalpies -362.898973 Eh
Sum of electronic and thermal Free Energies -362.936512 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 2.6961 0.6072 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2248 -49.9541 -55.5647 -6.7831 -1.5499 0.1327

JOB |

Energies

Energy Value Units
SCF Done: -360.851904632 Eh

alpha-alpha T2 = 0.7204192384e-01 E2 = -0.1963991191e+00
alpha-beta T2 = 0.3562503877e+00 E2 = -0.1074367882e+01
beta-beta T2 = 0.6987138602e-01 E2 = -0.1858401001e+00
ANorm 0.1223994974e+01
E2 -0.1456607102e+01
EUMP2 -0.36230851173406e+03
Energy Value Units
HF -360.8519046 Eh
MP2 -362.3085117 Eh
MP3 -362.3225561 Eh
MP4D -362.3582859 Eh
MP4DQ -362.3073152 Eh
PUHF -360.8566171 Eh
PMP2-0 -362.3124851 Eh
PMP3-0 -362.3253918 Eh
MP4SDQ -362.3231256 Eh
CCSD -362.3249972 Eh
CCSD(T) -362.4119708 Eh

Spin

S^2

S**2 before annihilation = 0.8074

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4290 3.1228 0.5265 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7280 -50.5593 -56.2511 -7.7754 -1.2808 0.0340

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