GENERAL INFO

Title: 000182079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.679599151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1398 -1.7749 0.5537 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1381 -53.4491 -62.2077 3.5989 0.0844 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -460.679583867 Eh
Zero-point correction 0.161071 Eh
Thermal correction to Energy 0.170972 Eh
Thermal correction to Enthalpy 0.171917 Eh
Thermal correction to Gibbs Free Energy 0.125495 Eh
Sum of electronic and zero-point Energies -460.518513 Eh
Sum of electronic and thermal Energies -460.508611 Eh
Sum of electronic and thermal Enthalpies -460.507667 Eh
Sum of electronic and thermal Free Energies -460.554089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4453 1.8106 -0.0052 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0116 -53.6088 -63.1686 2.3821 -0.0249 -0.0351

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