GENERAL INFO

Title: 000112970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87822
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: -546.114420879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1702 -1.8872 -0.9068 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2481 -95.2063 -83.3763 6.7313 2.7111 -4.1457

JOB |

Energies

Energy Value Units
SCF Done: -546.114340942 Eh
Zero-point correction 0.334150 Eh
Thermal correction to Energy 0.350467 Eh
Thermal correction to Enthalpy 0.351411 Eh
Thermal correction to Gibbs Free Energy 0.289108 Eh
Sum of electronic and zero-point Energies -545.780190 Eh
Sum of electronic and thermal Energies -545.763874 Eh
Sum of electronic and thermal Enthalpies -545.762930 Eh
Sum of electronic and thermal Free Energies -545.825233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 -1.0611 1.1248 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4144 -85.6624 -84.5421 -8.9145 5.0529 3.2599

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