GENERAL INFO

Title: 000174244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107367
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: -466.369174732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9613 0.6925 0.7674 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3098 -69.5814 -69.4092 -0.5877 0.3264 -2.5543

JOB |

Energies

Energy Value Units
SCF Done: -466.369162920 Eh
Zero-point correction 0.252955 Eh
Thermal correction to Energy 0.267408 Eh
Thermal correction to Enthalpy 0.268353 Eh
Thermal correction to Gibbs Free Energy 0.211468 Eh
Sum of electronic and zero-point Energies -466.116208 Eh
Sum of electronic and thermal Energies -466.101754 Eh
Sum of electronic and thermal Enthalpies -466.100810 Eh
Sum of electronic and thermal Free Energies -466.157695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 0.7378 0.7462 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1855 -69.5472 -69.3481 -0.8877 0.2635 -2.5405

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