GENERAL INFO

Title: 000231418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140099
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: -657.942844643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0032 -1.0028 -0.2530 4.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9156 -89.0101 -97.9165 4.1988 1.2031 1.5727

JOB |

Energies

Energy Value Units
SCF Done: -657.942849483 Eh
Zero-point correction 0.307885 Eh
Thermal correction to Energy 0.324468 Eh
Thermal correction to Enthalpy 0.325412 Eh
Thermal correction to Gibbs Free Energy 0.264766 Eh
Sum of electronic and zero-point Energies -657.634965 Eh
Sum of electronic and thermal Energies -657.618381 Eh
Sum of electronic and thermal Enthalpies -657.617437 Eh
Sum of electronic and thermal Free Energies -657.678083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0163 0.9750 0.1179 4.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4023 -89.0111 -97.8285 -4.1455 -0.5490 1.7918

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