GENERAL INFO

Title: 000231417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.936714644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8041 1.1347 -0.7687 3.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7695 -91.2315 -98.2202 -7.2749 3.0062 1.0771

JOB |

Energies

Energy Value Units
SCF Done: -657.936693577 Eh
Zero-point correction 0.307186 Eh
Thermal correction to Energy 0.323026 Eh
Thermal correction to Enthalpy 0.323971 Eh
Thermal correction to Gibbs Free Energy 0.265472 Eh
Sum of electronic and zero-point Energies -657.629508 Eh
Sum of electronic and thermal Energies -657.613667 Eh
Sum of electronic and thermal Enthalpies -657.612723 Eh
Sum of electronic and thermal Free Energies -657.671221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 1.3346 -0.7456 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5164 -92.3031 -98.1853 -8.0316 2.8387 1.2869

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