GENERAL INFO

Title: 000006989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.064700092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 -1.0485 0.0867 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0075 -67.6737 -70.4817 -3.1192 0.3738 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -464.064691502 Eh
Zero-point correction 0.211804 Eh
Thermal correction to Energy 0.223903 Eh
Thermal correction to Enthalpy 0.224847 Eh
Thermal correction to Gibbs Free Energy 0.171096 Eh
Sum of electronic and zero-point Energies -463.852887 Eh
Sum of electronic and thermal Energies -463.840789 Eh
Sum of electronic and thermal Enthalpies -463.839845 Eh
Sum of electronic and thermal Free Energies -463.893595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4332 -1.0410 0.0595 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2532 -67.6178 -70.4819 -3.2674 0.1920 -0.0226

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