GENERAL INFO

Title: 000017257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.580606114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9884 -1.6100 0.0031 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7203 -78.0912 -74.6802 -8.5709 0.0365 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -541.580606031 Eh
Zero-point correction 0.260076 Eh
Thermal correction to Energy 0.275159 Eh
Thermal correction to Enthalpy 0.276103 Eh
Thermal correction to Gibbs Free Energy 0.215762 Eh
Sum of electronic and zero-point Energies -541.320530 Eh
Sum of electronic and thermal Energies -541.305447 Eh
Sum of electronic and thermal Enthalpies -541.304503 Eh
Sum of electronic and thermal Free Energies -541.364844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 -1.6136 0.0001 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0109 -78.1530 -74.6803 8.8263 0.0029 0.0005

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