GENERAL INFO

Title: 000221936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.005175551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7675 -0.3932 0.7068 2.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3746 -93.7196 -92.9049 0.5632 -0.9140 -0.5996

JOB |

Energies

Energy Value Units
SCF Done: -695.005159198 Eh
Zero-point correction 0.307433 Eh
Thermal correction to Energy 0.323567 Eh
Thermal correction to Enthalpy 0.324511 Eh
Thermal correction to Gibbs Free Energy 0.263608 Eh
Sum of electronic and zero-point Energies -694.697727 Eh
Sum of electronic and thermal Energies -694.681592 Eh
Sum of electronic and thermal Enthalpies -694.680648 Eh
Sum of electronic and thermal Free Energies -694.741551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 0.3663 -0.7380 2.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2117 -93.7288 -92.9194 -0.6681 1.0218 -0.5844

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