GENERAL INFO

Title: 000220077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.257264918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9176 -1.8143 0.2095 2.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9006 -106.8273 -100.1368 10.7585 1.7068 -4.8695

JOB |

Energies

Energy Value Units
SCF Done: -734.257228297 Eh
Zero-point correction 0.337321 Eh
Thermal correction to Energy 0.354534 Eh
Thermal correction to Enthalpy 0.355478 Eh
Thermal correction to Gibbs Free Energy 0.291075 Eh
Sum of electronic and zero-point Energies -733.919908 Eh
Sum of electronic and thermal Energies -733.902695 Eh
Sum of electronic and thermal Enthalpies -733.901751 Eh
Sum of electronic and thermal Free Energies -733.966153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9835 -0.2995 1.7666 2.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6462 -99.6903 -105.5127 1.3680 10.6430 -4.4779

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