GENERAL INFO

Title: 000226769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143736
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: -576.015598957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2989 -0.8682 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9337 -69.8132 -78.4258 0.0000 0.0003 -1.4439

JOB |

Energies

Energy Value Units
SCF Done: -576.015609592 Eh
Zero-point correction 0.201439 Eh
Thermal correction to Energy 0.213313 Eh
Thermal correction to Enthalpy 0.214257 Eh
Thermal correction to Gibbs Free Energy 0.160478 Eh
Sum of electronic and zero-point Energies -575.814171 Eh
Sum of electronic and thermal Energies -575.802297 Eh
Sum of electronic and thermal Enthalpies -575.801353 Eh
Sum of electronic and thermal Free Energies -575.855132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3689 -0.7527 1.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9337 -69.6457 -78.5747 -0.0001 -0.0001 0.7083

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