GENERAL INFO

Title: 000261664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169031
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: -734.253916224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5089 -1.7832 -2.2851 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8644 -102.9593 -101.1919 -2.2689 8.3103 -4.9002

JOB |

Energies

Energy Value Units
SCF Done: -734.253900236 Eh
Zero-point correction 0.338219 Eh
Thermal correction to Energy 0.354788 Eh
Thermal correction to Enthalpy 0.355733 Eh
Thermal correction to Gibbs Free Energy 0.292665 Eh
Sum of electronic and zero-point Energies -733.915681 Eh
Sum of electronic and thermal Energies -733.899112 Eh
Sum of electronic and thermal Enthalpies -733.898168 Eh
Sum of electronic and thermal Free Energies -733.961235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4956 1.7426 -2.3421 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6633 -102.5198 -101.5304 -2.4369 -8.5100 4.8924

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