GENERAL INFO

Title: 000090789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60457
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: -466.393823031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -0.4693 0.7850 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5421 -68.7184 -63.2668 -3.3600 -1.9753 1.4603

JOB |

Energies

Energy Value Units
SCF Done: -466.393798756 Eh
Zero-point correction 0.253577 Eh
Thermal correction to Energy 0.267915 Eh
Thermal correction to Enthalpy 0.268859 Eh
Thermal correction to Gibbs Free Energy 0.209770 Eh
Sum of electronic and zero-point Energies -466.140222 Eh
Sum of electronic and thermal Energies -466.125884 Eh
Sum of electronic and thermal Enthalpies -466.124939 Eh
Sum of electronic and thermal Free Energies -466.184028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 0.4436 -0.7148 2.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8107 -68.6438 -63.1178 2.5728 2.4463 1.0359

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