GENERAL INFO

Title: 000230165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141039
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: -737.873773083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 0.0309 -1.5341 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3003 -105.1900 -111.9034 0.1654 -3.4584 0.5439

JOB |

Energies

Energy Value Units
SCF Done: -737.873793730 Eh
Zero-point correction 0.402138 Eh
Thermal correction to Energy 0.421700 Eh
Thermal correction to Enthalpy 0.422644 Eh
Thermal correction to Gibbs Free Energy 0.353032 Eh
Sum of electronic and zero-point Energies -737.471656 Eh
Sum of electronic and thermal Energies -737.452094 Eh
Sum of electronic and thermal Enthalpies -737.451150 Eh
Sum of electronic and thermal Free Energies -737.520761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9592 -0.8148 -1.3135 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1769 -107.2900 -110.0928 1.6352 2.9126 -3.2407

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