GENERAL INFO

Title: 000094057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.765261401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4879 0.6332 0.8878 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6373 -112.6867 -109.1558 -0.1732 1.4387 -0.8338

JOB |

Energies

Energy Value Units
SCF Done: -879.765256502 Eh
Zero-point correction 0.254494 Eh
Thermal correction to Energy 0.272073 Eh
Thermal correction to Enthalpy 0.273017 Eh
Thermal correction to Gibbs Free Energy 0.206022 Eh
Sum of electronic and zero-point Energies -879.510762 Eh
Sum of electronic and thermal Energies -879.493183 Eh
Sum of electronic and thermal Enthalpies -879.492239 Eh
Sum of electronic and thermal Free Energies -879.559234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5199 0.6344 -0.7918 2.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0438 -112.8194 -109.1783 0.4395 1.0399 0.8145

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