GENERAL INFO

Title: TS149
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35033
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: -362.994052413 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4238 2.9912 0.5612 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0867 -49.2200 -55.5470 -3.6921 1.2740 0.6425

JOB |

Energies

Energy Value Units
SCF Done: -362.994052413 Eh
Zero-point correction 0.111818 Eh
Thermal correction to Energy 0.117832 Eh
Thermal correction to Enthalpy 0.118776 Eh
Thermal correction to Gibbs Free Energy 0.081016 Eh
Sum of electronic and zero-point Energies -362.882235 Eh
Sum of electronic and thermal Energies -362.876220 Eh
Sum of electronic and thermal Enthalpies -362.875276 Eh
Sum of electronic and thermal Free Energies -362.913037 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4238 2.9912 0.5612 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0867 -49.2200 -55.5470 -3.6921 1.2740 0.6425

JOB |

Energies

Energy Value Units
SCF Done: -360.833518640 Eh

alpha-alpha T2 = 0.6859238347e-01 E2 = -0.1917393654e+00
alpha-beta T2 = 0.3333182860e+00 E2 = -0.1039825717e+01
beta-beta T2 = 0.6523485920e-01 E2 = -0.1792105044e+00
ANorm 0.1211257829e+01
E2 -0.1410775586e+01
EUMP2 -0.36224429422676e+03
Energy Value Units
HF -360.8335186 Eh
MP2 -362.2442942 Eh
MP3 -362.2741417 Eh
MP4D -362.3058327 Eh
MP4DQ -362.2602847 Eh
PUHF -360.8748211 Eh
PMP2-0 -362.2826515 Eh
PMP3-0 -362.3064724 Eh
MP4SDQ -362.2811013 Eh
CCSD -362.2952833 Eh
CCSD(T) -362.3823922 Eh

Spin

S^2

S**2 before annihilation = 1.4735

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8198 2.7390 0.4856 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0223 -50.0523 -55.8891 -3.8817 1.1647 0.4907

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