GENERAL INFO

Title: 000151398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94396
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: -459.486499639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6391 -2.8472 0.1517 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1809 -54.0651 -64.0467 5.8061 -0.2498 -0.4574

JOB |

Energies

Energy Value Units
SCF Done: -459.486497277 Eh
Zero-point correction 0.138159 Eh
Thermal correction to Energy 0.147436 Eh
Thermal correction to Enthalpy 0.148380 Eh
Thermal correction to Gibbs Free Energy 0.104086 Eh
Sum of electronic and zero-point Energies -459.348338 Eh
Sum of electronic and thermal Energies -459.339062 Eh
Sum of electronic and thermal Enthalpies -459.338118 Eh
Sum of electronic and thermal Free Energies -459.382412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6546 -2.8422 -0.0049 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3041 -53.9936 -64.0669 -5.6407 -0.0116 0.0236

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