GENERAL INFO

Title: 000093979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64764
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: -466.415782904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0876 2.8130 1.4724 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6978 -76.4033 -68.8318 6.6600 1.1306 -3.2843

JOB |

Energies

Energy Value Units
SCF Done: -466.415798032 Eh
Zero-point correction 0.253666 Eh
Thermal correction to Energy 0.268073 Eh
Thermal correction to Enthalpy 0.269017 Eh
Thermal correction to Gibbs Free Energy 0.211274 Eh
Sum of electronic and zero-point Energies -466.162132 Eh
Sum of electronic and thermal Energies -466.147725 Eh
Sum of electronic and thermal Enthalpies -466.146781 Eh
Sum of electronic and thermal Free Energies -466.204524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -2.8002 1.5658 3.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2040 -76.9116 -69.1407 6.3257 -1.2604 3.7022

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