GENERAL INFO

Title: 000242163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.035660667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 0.2682 0.2288 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1483 -108.9200 -106.9994 1.6809 -1.7871 1.7599

JOB |

Energies

Energy Value Units
SCF Done: -739.035688815 Eh
Zero-point correction 0.421964 Eh
Thermal correction to Energy 0.443306 Eh
Thermal correction to Enthalpy 0.444250 Eh
Thermal correction to Gibbs Free Energy 0.372740 Eh
Sum of electronic and zero-point Energies -738.613725 Eh
Sum of electronic and thermal Energies -738.592383 Eh
Sum of electronic and thermal Enthalpies -738.591438 Eh
Sum of electronic and thermal Free Energies -738.662949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 -0.2333 0.2382 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0630 -109.0633 -106.8849 1.7534 1.6774 -1.7299

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