GENERAL INFO

Title: 000228319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.870128191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6618 0.8295 0.9386 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7693 -108.1466 -103.4187 -4.4551 -6.5771 -4.4526

JOB |

Energies

Energy Value Units
SCF Done: -737.870052898 Eh
Zero-point correction 0.400529 Eh
Thermal correction to Energy 0.421346 Eh
Thermal correction to Enthalpy 0.422290 Eh
Thermal correction to Gibbs Free Energy 0.350405 Eh
Sum of electronic and zero-point Energies -737.469524 Eh
Sum of electronic and thermal Energies -737.448707 Eh
Sum of electronic and thermal Enthalpies -737.447763 Eh
Sum of electronic and thermal Free Energies -737.519647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7093 0.6660 -0.9824 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4062 -107.0760 -104.0738 3.6697 -7.0901 4.4653

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