GENERAL INFO

Title: 000144824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79769
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: -459.461221420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 -0.9125 -0.1489 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7232 -50.6254 -55.3269 -4.1673 0.4706 -2.1231

JOB |

Energies

Energy Value Units
SCF Done: -459.461217072 Eh
Zero-point correction 0.139846 Eh
Thermal correction to Energy 0.148223 Eh
Thermal correction to Enthalpy 0.149167 Eh
Thermal correction to Gibbs Free Energy 0.105859 Eh
Sum of electronic and zero-point Energies -459.321371 Eh
Sum of electronic and thermal Energies -459.312994 Eh
Sum of electronic and thermal Enthalpies -459.312050 Eh
Sum of electronic and thermal Free Energies -459.355358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2522 0.9125 -0.1554 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6791 -50.7434 -55.3684 -4.2102 -1.1781 2.0091

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