GENERAL INFO

Title: 000068879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -955.928519539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 -1.0858 3.4035 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9832 -122.9601 -124.3320 7.3804 -10.9710 5.0192

JOB |

Energies

Energy Value Units
SCF Done: -955.928479450 Eh
Zero-point correction 0.267785 Eh
Thermal correction to Energy 0.285115 Eh
Thermal correction to Enthalpy 0.286059 Eh
Thermal correction to Gibbs Free Energy 0.220999 Eh
Sum of electronic and zero-point Energies -955.660695 Eh
Sum of electronic and thermal Energies -955.643364 Eh
Sum of electronic and thermal Enthalpies -955.642420 Eh
Sum of electronic and thermal Free Energies -955.707480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 -3.4270 -0.9914 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6358 -129.3055 -118.5739 -12.5009 -0.1840 1.6079

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