GENERAL INFO

Title: 000138621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71949
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: -347.421045751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 3.2531 -0.0162 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3788 -54.3134 -48.3215 3.6591 -0.0070 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -347.421047682 Eh
Zero-point correction 0.146613 Eh
Thermal correction to Energy 0.156464 Eh
Thermal correction to Enthalpy 0.157408 Eh
Thermal correction to Gibbs Free Energy 0.112265 Eh
Sum of electronic and zero-point Energies -347.274434 Eh
Sum of electronic and thermal Energies -347.264584 Eh
Sum of electronic and thermal Enthalpies -347.263639 Eh
Sum of electronic and thermal Free Energies -347.308783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -3.2564 0.0019 3.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0719 -54.9896 -48.3215 -3.5316 -0.0009 0.0006

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