GENERAL INFO

Title: 000039750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.148555852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0644 -2.8042 -0.7855 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7770 -89.0702 -82.1610 -1.9444 -0.8384 -1.4857

JOB |

Energies

Energy Value Units
SCF Done: -546.148554738 Eh
Zero-point correction 0.333128 Eh
Thermal correction to Energy 0.349844 Eh
Thermal correction to Enthalpy 0.350788 Eh
Thermal correction to Gibbs Free Energy 0.287070 Eh
Sum of electronic and zero-point Energies -545.815427 Eh
Sum of electronic and thermal Energies -545.798711 Eh
Sum of electronic and thermal Enthalpies -545.797766 Eh
Sum of electronic and thermal Free Energies -545.861485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 2.7991 -0.8017 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7544 -89.1869 -82.1443 -1.9627 0.8618 1.4923

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