GENERAL INFO

Title: 000078941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.874995244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 0.4642 1.7398 1.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6681 -105.8613 -111.6702 -0.1651 -6.1944 -1.9424

JOB |

Energies

Energy Value Units
SCF Done: -737.874868533 Eh
Zero-point correction 0.401485 Eh
Thermal correction to Energy 0.422040 Eh
Thermal correction to Enthalpy 0.422984 Eh
Thermal correction to Gibbs Free Energy 0.350224 Eh
Sum of electronic and zero-point Energies -737.473384 Eh
Sum of electronic and thermal Energies -737.452828 Eh
Sum of electronic and thermal Enthalpies -737.451884 Eh
Sum of electronic and thermal Free Energies -737.524645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -0.0108 -1.7820 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5856 -105.5955 -112.1494 0.2504 6.2977 0.4609

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