GENERAL INFO

Title: 000230168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141036
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: -737.872845988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 0.7306 1.5940 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3459 -105.5555 -112.5331 0.2862 -4.0534 -2.4859

JOB |

Energies

Energy Value Units
SCF Done: -737.872888112 Eh
Zero-point correction 0.402560 Eh
Thermal correction to Energy 0.421924 Eh
Thermal correction to Enthalpy 0.422868 Eh
Thermal correction to Gibbs Free Energy 0.353395 Eh
Sum of electronic and zero-point Energies -737.470329 Eh
Sum of electronic and thermal Energies -737.450964 Eh
Sum of electronic and thermal Enthalpies -737.450020 Eh
Sum of electronic and thermal Free Energies -737.519493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6609 -0.2319 -1.7233 1.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0283 -105.1239 -113.4531 -0.4008 3.8823 -0.1681

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