GENERAL INFO

Title: 000159971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 3
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: -810.626906910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4544 -6.0661 1.5480 6.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0315 -120.8185 -108.9105 8.7685 0.8704 4.3113

JOB |

Energies

Energy Value Units
SCF Done: -810.626894769 Eh
Zero-point correction 0.364890 Eh
Thermal correction to Energy 0.382453 Eh
Thermal correction to Enthalpy 0.383397 Eh
Thermal correction to Gibbs Free Energy 0.321845 Eh
Sum of electronic and zero-point Energies -810.262004 Eh
Sum of electronic and thermal Energies -810.244442 Eh
Sum of electronic and thermal Enthalpies -810.243498 Eh
Sum of electronic and thermal Free Energies -810.305050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4353 6.1105 1.3819 6.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0439 -121.3617 -108.6848 9.1402 -1.1534 -3.7680

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