GENERAL INFO

Title: 000227627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143038
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: -576.080041951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 4.0314 0.4937 4.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6747 -78.0081 -75.8100 8.3566 -0.0741 -5.2848

JOB |

Energies

Energy Value Units
SCF Done: -576.080030979 Eh
Zero-point correction 0.202506 Eh
Thermal correction to Energy 0.213942 Eh
Thermal correction to Enthalpy 0.214886 Eh
Thermal correction to Gibbs Free Energy 0.164894 Eh
Sum of electronic and zero-point Energies -575.877525 Eh
Sum of electronic and thermal Energies -575.866089 Eh
Sum of electronic and thermal Enthalpies -575.865145 Eh
Sum of electronic and thermal Free Energies -575.915137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1981 -4.0531 0.3881 4.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0583 -78.5994 -75.5610 7.9383 0.3371 5.2398

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