GENERAL INFO

Title: 000134779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70317
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: -459.401947930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 2.4489 0.0597 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1392 -61.8005 -59.5746 -0.7656 -2.8317 4.0186

JOB |

Energies

Energy Value Units
SCF Done: -459.401911018 Eh
Zero-point correction 0.137080 Eh
Thermal correction to Energy 0.146126 Eh
Thermal correction to Enthalpy 0.147070 Eh
Thermal correction to Gibbs Free Energy 0.103200 Eh
Sum of electronic and zero-point Energies -459.264831 Eh
Sum of electronic and thermal Energies -459.255785 Eh
Sum of electronic and thermal Enthalpies -459.254841 Eh
Sum of electronic and thermal Free Energies -459.298711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0820 -2.2456 0.0984 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0144 -61.6480 -59.5724 -2.0213 2.3311 -4.1989

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