GENERAL INFO

Title: 000125089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.455665024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4852 -0.2884 -1.7552 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2137 -52.5796 -60.0883 -12.0644 -2.2242 -6.0640

JOB |

Energies

Energy Value Units
SCF Done: -459.455636661 Eh
Zero-point correction 0.138869 Eh
Thermal correction to Energy 0.147574 Eh
Thermal correction to Enthalpy 0.148518 Eh
Thermal correction to Gibbs Free Energy 0.104878 Eh
Sum of electronic and zero-point Energies -459.316768 Eh
Sum of electronic and thermal Energies -459.308063 Eh
Sum of electronic and thermal Enthalpies -459.307119 Eh
Sum of electronic and thermal Free Energies -459.350759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 -0.2945 1.7274 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8911 -49.5650 -62.1103 10.8242 6.1528 -2.0575

Report data Creative Commons License
This HTML file Creative Commons License