GENERAL INFO

Title: 000227629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.084031233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1639 -2.9596 -1.1118 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1361 -70.4223 -78.0060 -9.5613 -3.0368 -0.8831

JOB |

Energies

Energy Value Units
SCF Done: -576.084027362 Eh
Zero-point correction 0.202446 Eh
Thermal correction to Energy 0.214001 Eh
Thermal correction to Enthalpy 0.214946 Eh
Thermal correction to Gibbs Free Energy 0.164369 Eh
Sum of electronic and zero-point Energies -575.881581 Eh
Sum of electronic and thermal Energies -575.870026 Eh
Sum of electronic and thermal Enthalpies -575.869082 Eh
Sum of electronic and thermal Free Energies -575.919659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1573 -2.9697 -1.1101 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5227 -70.6537 -78.0018 -9.8790 -2.9771 -1.1021

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