GENERAL INFO

Title: 000112725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.428887808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0277 3.9868 -0.2707 4.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0684 -77.7319 -69.5865 -2.6724 1.6216 1.3369

JOB |

Energies

Energy Value Units
SCF Done: -466.428870952 Eh
Zero-point correction 0.254114 Eh
Thermal correction to Energy 0.268619 Eh
Thermal correction to Enthalpy 0.269563 Eh
Thermal correction to Gibbs Free Energy 0.211575 Eh
Sum of electronic and zero-point Energies -466.174757 Eh
Sum of electronic and thermal Energies -466.160252 Eh
Sum of electronic and thermal Enthalpies -466.159308 Eh
Sum of electronic and thermal Free Energies -466.217296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 -3.9793 -0.1397 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7648 -78.2150 -69.4318 2.8564 -1.3128 0.4563

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