GENERAL INFO

Title: 000284648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.911926455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0370 -2.9636 -0.0109 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7931 -96.7303 -100.8971 -2.4190 -0.0324 0.1507

JOB |

Energies

Energy Value Units
SCF Done: -657.911926762 Eh
Zero-point correction 0.307463 Eh
Thermal correction to Energy 0.324729 Eh
Thermal correction to Enthalpy 0.325673 Eh
Thermal correction to Gibbs Free Energy 0.259612 Eh
Sum of electronic and zero-point Energies -657.604464 Eh
Sum of electronic and thermal Energies -657.587198 Eh
Sum of electronic and thermal Enthalpies -657.586254 Eh
Sum of electronic and thermal Free Energies -657.652315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0365 2.9639 0.0059 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4306 -96.8489 -100.8987 -1.4671 0.0339 -0.0425

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