GENERAL INFO

Title: 000257957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161375
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: -575.966503933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6685 0.2788 -0.0251 0.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0518 -70.8282 -80.0352 -8.6270 0.6809 -0.4778

JOB |

Energies

Energy Value Units
SCF Done: -575.966499333 Eh
Zero-point correction 0.198003 Eh
Thermal correction to Energy 0.211744 Eh
Thermal correction to Enthalpy 0.212688 Eh
Thermal correction to Gibbs Free Energy 0.155701 Eh
Sum of electronic and zero-point Energies -575.768496 Eh
Sum of electronic and thermal Energies -575.754755 Eh
Sum of electronic and thermal Enthalpies -575.753811 Eh
Sum of electronic and thermal Free Energies -575.810798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 -0.2831 -0.0187 0.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9105 -70.9294 -80.0588 -8.5803 0.0462 0.0070

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