GENERAL INFO

Title: 000011569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7110
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: -459.486135840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2596 1.0075 0.0001 5.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2377 -52.5528 -60.9276 2.8816 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -459.486136198 Eh
Zero-point correction 0.138992 Eh
Thermal correction to Energy 0.148063 Eh
Thermal correction to Enthalpy 0.149007 Eh
Thermal correction to Gibbs Free Energy 0.104757 Eh
Sum of electronic and zero-point Energies -459.347144 Eh
Sum of electronic and thermal Energies -459.338073 Eh
Sum of electronic and thermal Enthalpies -459.337129 Eh
Sum of electronic and thermal Free Energies -459.381379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2604 1.0030 0.0001 5.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1194 -52.5479 -60.9276 2.8312 0.0002 0.0005

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