GENERAL INFO

Title: 000075320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.057891604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 1.7593 -0.2314 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2994 -114.8148 -106.4857 -3.8465 0.7027 1.0342

JOB |

Energies

Energy Value Units
SCF Done: -739.057860871 Eh
Zero-point correction 0.422129 Eh
Thermal correction to Energy 0.444869 Eh
Thermal correction to Enthalpy 0.445813 Eh
Thermal correction to Gibbs Free Energy 0.365732 Eh
Sum of electronic and zero-point Energies -738.635732 Eh
Sum of electronic and thermal Energies -738.612992 Eh
Sum of electronic and thermal Enthalpies -738.612048 Eh
Sum of electronic and thermal Free Energies -738.692129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7858 -1.7701 0.1772 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2853 -114.7461 -106.4183 4.0628 -0.6302 0.7134

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