GENERAL INFO

Title: 000011424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7227
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: -459.494662477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0827 -2.3840 0.3342 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1874 -57.9300 -61.0134 -2.7287 0.6594 -0.1965

JOB |

Energies

Energy Value Units
SCF Done: -459.494644745 Eh
Zero-point correction 0.138947 Eh
Thermal correction to Energy 0.147780 Eh
Thermal correction to Enthalpy 0.148725 Eh
Thermal correction to Gibbs Free Energy 0.105079 Eh
Sum of electronic and zero-point Energies -459.355698 Eh
Sum of electronic and thermal Energies -459.346864 Eh
Sum of electronic and thermal Enthalpies -459.345920 Eh
Sum of electronic and thermal Free Energies -459.389565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0858 2.4022 0.0027 4.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1679 -57.7831 -61.0084 -2.6645 0.0034 -0.0130

Report data Creative Commons License
This HTML file Creative Commons License