GENERAL INFO

Title: 7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443353
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C14H12
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -540.452742393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2856 -1.3680 -0.1462 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8128 -74.1552 -78.9466 -2.2822 5.8607 6.1993

JOB |

Energies

Energy Value Units
SCF Done: -540.452742393 Eh
Zero-point correction 0.214332 Eh
Thermal correction to Energy 0.224795 Eh
Thermal correction to Enthalpy 0.225739 Eh
Thermal correction to Gibbs Free Energy 0.178103 Eh
Sum of electronic and zero-point Energies -540.238410 Eh
Sum of electronic and thermal Energies -540.227947 Eh
Sum of electronic and thermal Enthalpies -540.227003 Eh
Sum of electronic and thermal Free Energies -540.274639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2856 -1.3680 -0.1462 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8128 -74.1552 -78.9466 -2.2822 5.8607 6.1993

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