GENERAL INFO

Title: 000292834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.372158605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -1.4306 -0.4234 1.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8042 -100.3050 -90.6109 -1.4167 -0.5010 -5.0490

JOB |

Energies

Energy Value Units
SCF Done: -659.372163679 Eh
Zero-point correction 0.348300 Eh
Thermal correction to Energy 0.365207 Eh
Thermal correction to Enthalpy 0.366151 Eh
Thermal correction to Gibbs Free Energy 0.302024 Eh
Sum of electronic and zero-point Energies -659.023863 Eh
Sum of electronic and thermal Energies -659.006957 Eh
Sum of electronic and thermal Enthalpies -659.006012 Eh
Sum of electronic and thermal Free Energies -659.070140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 -1.4201 0.4574 1.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8014 -100.1845 -90.8754 1.3380 -0.5211 5.3232

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