GENERAL INFO

Title: 000271815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171731
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: -576.050707009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1107 0.8359 -0.0077 0.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1153 -74.1111 -80.0634 0.1712 -0.1714 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -576.050704645 Eh
Zero-point correction 0.200324 Eh
Thermal correction to Energy 0.212134 Eh
Thermal correction to Enthalpy 0.213078 Eh
Thermal correction to Gibbs Free Energy 0.162790 Eh
Sum of electronic and zero-point Energies -575.850380 Eh
Sum of electronic and thermal Energies -575.838570 Eh
Sum of electronic and thermal Enthalpies -575.837626 Eh
Sum of electronic and thermal Free Energies -575.887915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 0.8389 0.0015 0.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1440 -74.0078 -80.0646 -0.7681 -0.0029 -0.0017

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