GENERAL INFO

Title: 000072976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45294
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: -882.131334563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6645 0.8979 -0.4064 9.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2454 -128.3607 -106.8947 3.7200 -4.7204 2.1531

JOB |

Energies

Energy Value Units
SCF Done: -882.131282582 Eh
Zero-point correction 0.299003 Eh
Thermal correction to Energy 0.316321 Eh
Thermal correction to Enthalpy 0.317265 Eh
Thermal correction to Gibbs Free Energy 0.255109 Eh
Sum of electronic and zero-point Energies -881.832280 Eh
Sum of electronic and thermal Energies -881.814961 Eh
Sum of electronic and thermal Enthalpies -881.814017 Eh
Sum of electronic and thermal Free Energies -881.876174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6181 1.2614 0.5271 9.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6707 -128.5783 -107.0752 -3.6714 -5.2893 -2.5585

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