GENERAL INFO

Title: 000076156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.446173274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0300 1.3970 1.1381 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0185 -45.3464 -50.6371 -4.3696 -3.0614 0.5679

JOB |

Energies

Energy Value Units
SCF Done: -347.446137737 Eh
Zero-point correction 0.151146 Eh
Thermal correction to Energy 0.159172 Eh
Thermal correction to Enthalpy 0.160116 Eh
Thermal correction to Gibbs Free Energy 0.118603 Eh
Sum of electronic and zero-point Energies -347.294992 Eh
Sum of electronic and thermal Energies -347.286965 Eh
Sum of electronic and thermal Enthalpies -347.286021 Eh
Sum of electronic and thermal Free Energies -347.327535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 1.5625 0.8817 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8815 -46.0349 -51.0340 -4.3669 -1.8091 -0.8549

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