GENERAL INFO

Title: 000177022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -882.083049542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6351 2.8789 3.2967 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4771 -114.0783 -119.5368 8.1433 -6.8697 -5.4900

JOB |

Energies

Energy Value Units
SCF Done: -882.083091455 Eh
Zero-point correction 0.296655 Eh
Thermal correction to Energy 0.315301 Eh
Thermal correction to Enthalpy 0.316245 Eh
Thermal correction to Gibbs Free Energy 0.249933 Eh
Sum of electronic and zero-point Energies -881.786436 Eh
Sum of electronic and thermal Energies -881.767790 Eh
Sum of electronic and thermal Enthalpies -881.766846 Eh
Sum of electronic and thermal Free Energies -881.833158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4991 3.6532 -2.6052 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3082 -118.7802 -117.8724 -5.9011 -9.6543 5.5156

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