GENERAL INFO

Title: 000150995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -880.954510053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 -2.5798 0.6291 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7452 -106.0704 -110.4487 21.4314 -7.6197 8.8253

JOB |

Energies

Energy Value Units
SCF Done: -880.954516466 Eh
Zero-point correction 0.276229 Eh
Thermal correction to Energy 0.294606 Eh
Thermal correction to Enthalpy 0.295550 Eh
Thermal correction to Gibbs Free Energy 0.227826 Eh
Sum of electronic and zero-point Energies -880.678287 Eh
Sum of electronic and thermal Energies -880.659911 Eh
Sum of electronic and thermal Enthalpies -880.658967 Eh
Sum of electronic and thermal Free Energies -880.726690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4161 -2.0838 -1.7081 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5852 -115.7598 -102.4432 20.2142 9.3787 -2.4652

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