GENERAL INFO

Title: 000088268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.235701092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5839 1.4453 2.0882 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9733 -68.4438 -70.3386 -5.4385 -4.1893 -4.1247

JOB |

Energies

Energy Value Units
SCF Done: -465.235673452 Eh
Zero-point correction 0.234675 Eh
Thermal correction to Energy 0.246720 Eh
Thermal correction to Enthalpy 0.247664 Eh
Thermal correction to Gibbs Free Energy 0.197288 Eh
Sum of electronic and zero-point Energies -465.000998 Eh
Sum of electronic and thermal Energies -464.988953 Eh
Sum of electronic and thermal Enthalpies -464.988009 Eh
Sum of electronic and thermal Free Energies -465.038385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4188 -1.5703 -2.1170 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7948 -69.6738 -70.1991 5.1243 3.8234 -4.5030

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