GENERAL INFO

Title: 000129414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67200
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: -810.530812031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 0.4168 -2.4530 2.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3208 -112.5516 -103.7735 -4.4146 4.7657 12.4014

JOB |

Energies

Energy Value Units
SCF Done: -810.530890232 Eh
Zero-point correction 0.360822 Eh
Thermal correction to Energy 0.379463 Eh
Thermal correction to Enthalpy 0.380408 Eh
Thermal correction to Gibbs Free Energy 0.317558 Eh
Sum of electronic and zero-point Energies -810.170068 Eh
Sum of electronic and thermal Energies -810.151427 Eh
Sum of electronic and thermal Enthalpies -810.150483 Eh
Sum of electronic and thermal Free Energies -810.213332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 -0.2346 -2.4786 2.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9624 -110.3704 -106.5522 -3.4468 -5.7000 -12.8351

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