GENERAL INFO

Title: 000007197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4633
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: -537.986085166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5635 -0.1321 0.4835 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4778 -70.0774 -73.2577 -3.4009 2.3894 -0.5171

JOB |

Energies

Energy Value Units
SCF Done: -537.986078960 Eh
Zero-point correction 0.195957 Eh
Thermal correction to Energy 0.207236 Eh
Thermal correction to Enthalpy 0.208180 Eh
Thermal correction to Gibbs Free Energy 0.157628 Eh
Sum of electronic and zero-point Energies -537.790122 Eh
Sum of electronic and thermal Energies -537.778843 Eh
Sum of electronic and thermal Enthalpies -537.777899 Eh
Sum of electronic and thermal Free Energies -537.828451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5670 -0.1569 0.4720 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6199 -70.0267 -73.2658 -3.5618 2.3014 -0.3594

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