GENERAL INFO

Title: 000099837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.091939952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9968 -1.9254 0.1234 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6303 -88.7541 -89.5377 4.1969 -1.6214 0.6461

JOB |

Energies

Energy Value Units
SCF Done: -620.091931083 Eh
Zero-point correction 0.320139 Eh
Thermal correction to Energy 0.334624 Eh
Thermal correction to Enthalpy 0.335568 Eh
Thermal correction to Gibbs Free Energy 0.280880 Eh
Sum of electronic and zero-point Energies -619.771792 Eh
Sum of electronic and thermal Energies -619.757307 Eh
Sum of electronic and thermal Enthalpies -619.756363 Eh
Sum of electronic and thermal Free Energies -619.811051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0264 1.9076 0.1522 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4520 -88.9431 -89.5670 4.0476 1.6548 -0.6838

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