GENERAL INFO

Title: TS82
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35046
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -362.975518856 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6206 -1.8953 0.0000 1.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2230 -52.7073 -56.6041 2.9843 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.975518856 Eh
Zero-point correction 0.109716 Eh
Thermal correction to Energy 0.116420 Eh
Thermal correction to Enthalpy 0.117364 Eh
Thermal correction to Gibbs Free Energy 0.078465 Eh
Sum of electronic and zero-point Energies -362.865803 Eh
Sum of electronic and thermal Energies -362.859099 Eh
Sum of electronic and thermal Enthalpies -362.858155 Eh
Sum of electronic and thermal Free Energies -362.897053 Eh

Spin

S^2

S**2 before annihilation = 0.7914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6206 -1.8953 0.0000 1.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2230 -52.7073 -56.6041 2.9843 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.830098552 Eh

alpha-alpha T2 = 0.6670200696e-01 E2 = -0.1870781049e+00
alpha-beta T2 = 0.3251691511e+00 E2 = -0.1018956404e+01
beta-beta T2 = 0.5993158960e-01 E2 = -0.1696947367e+00
ANorm 0.1204907776e+01
E2 -0.1375729245e+01
EUMP2 -0.36220582779700e+03
Energy Value Units
HF -360.8300986 Eh
MP2 -362.2058278 Eh
MP3 -362.2477184 Eh
MP4D -362.278819 Eh
MP4DQ -362.2368576 Eh
PUHF -360.908835 Eh
PMP2-0 -362.2804006 Eh
PMP3-0 -362.3145908 Eh
MP4SDQ -362.2609357 Eh
CCSD -362.2848649 Eh
CCSD(T) -362.3728909 Eh

Spin

S^2

S**2 before annihilation = 1.8762

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -2.2553 0.0000 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5546 -54.3934 -56.4051 3.5065 0.0000 0.0000

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