GENERAL INFO

Title: 000041928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.010972724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 -1.0465 -2.7224 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4478 -63.9816 -75.9287 5.9799 6.1074 0.4127

JOB |

Energies

Energy Value Units
SCF Done: -538.010972031 Eh
Zero-point correction 0.195766 Eh
Thermal correction to Energy 0.206578 Eh
Thermal correction to Enthalpy 0.207522 Eh
Thermal correction to Gibbs Free Energy 0.159992 Eh
Sum of electronic and zero-point Energies -537.815206 Eh
Sum of electronic and thermal Energies -537.804394 Eh
Sum of electronic and thermal Enthalpies -537.803450 Eh
Sum of electronic and thermal Free Energies -537.850980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 0.9216 -2.7663 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6692 -63.9382 -75.8472 5.5167 -5.8155 -1.0142

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