GENERAL INFO

Title: 000288662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.055222767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4516 -0.0001 1.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2801 -80.7163 -89.1188 -0.0004 -7.3352 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -620.055286618 Eh
Zero-point correction 0.321126 Eh
Thermal correction to Energy 0.336141 Eh
Thermal correction to Enthalpy 0.337085 Eh
Thermal correction to Gibbs Free Energy 0.278642 Eh
Sum of electronic and zero-point Energies -619.734160 Eh
Sum of electronic and thermal Energies -619.719146 Eh
Sum of electronic and thermal Enthalpies -619.718201 Eh
Sum of electronic and thermal Free Energies -619.776644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4515 0.0000 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6415 -80.8859 -88.7563 0.0001 7.4690 0.0000

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