GENERAL INFO

Title: 000069452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41745
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: -460.709329250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7806 1.1041 0.0001 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0840 -58.8032 -62.9153 5.3486 -0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -460.709340103 Eh
Zero-point correction 0.160001 Eh
Thermal correction to Energy 0.170326 Eh
Thermal correction to Enthalpy 0.171270 Eh
Thermal correction to Gibbs Free Energy 0.125298 Eh
Sum of electronic and zero-point Energies -460.549340 Eh
Sum of electronic and thermal Energies -460.539014 Eh
Sum of electronic and thermal Enthalpies -460.538070 Eh
Sum of electronic and thermal Free Energies -460.584042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 1.1721 -0.0001 2.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7067 -59.3518 -62.9150 -5.0747 -0.0009 -0.0003

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