GENERAL INFO

Title: 000092194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.458703452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 1.8871 4.4154 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4302 -113.5006 -113.5030 -10.7083 3.8718 -1.6218

JOB |

Energies

Energy Value Units
SCF Done: -884.458689982 Eh
Zero-point correction 0.348270 Eh
Thermal correction to Energy 0.365096 Eh
Thermal correction to Enthalpy 0.366041 Eh
Thermal correction to Gibbs Free Energy 0.303504 Eh
Sum of electronic and zero-point Energies -884.110420 Eh
Sum of electronic and thermal Energies -884.093594 Eh
Sum of electronic and thermal Enthalpies -884.092649 Eh
Sum of electronic and thermal Free Energies -884.155186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 1.8179 4.4438 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3436 -113.5943 -113.6643 -10.8100 3.6916 -1.6876

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