GENERAL INFO

Title: 000089310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.872021701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 -0.5484 -0.0404 0.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0555 -65.0815 -68.5942 0.1436 -1.6302 -0.4208

JOB |

Energies

Energy Value Units
SCF Done: -462.872025483 Eh
Zero-point correction 0.192627 Eh
Thermal correction to Energy 0.202410 Eh
Thermal correction to Enthalpy 0.203354 Eh
Thermal correction to Gibbs Free Energy 0.158077 Eh
Sum of electronic and zero-point Energies -462.679398 Eh
Sum of electronic and thermal Energies -462.669615 Eh
Sum of electronic and thermal Enthalpies -462.668671 Eh
Sum of electronic and thermal Free Energies -462.713949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 0.5665 0.0360 0.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9888 -65.0442 -68.5871 0.2510 1.6357 -0.4187

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