GENERAL INFO

Title: 000233150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135598
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: -576.055036014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4212 2.8061 1.8555 5.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3001 -70.9554 -77.0400 0.8698 0.4653 5.7757

JOB |

Energies

Energy Value Units
SCF Done: -576.055053199 Eh
Zero-point correction 0.199606 Eh
Thermal correction to Energy 0.212364 Eh
Thermal correction to Enthalpy 0.213308 Eh
Thermal correction to Gibbs Free Energy 0.159761 Eh
Sum of electronic and zero-point Energies -575.855447 Eh
Sum of electronic and thermal Energies -575.842689 Eh
Sum of electronic and thermal Enthalpies -575.841745 Eh
Sum of electronic and thermal Free Energies -575.895293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4951 -3.2645 0.0071 5.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7914 -67.4117 -80.5350 -1.6703 -0.2746 0.1450

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