GENERAL INFO

Title: 000155802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 5
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: -953.729025910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1519 -4.5809 -7.1576 8.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8480 -113.9219 -104.8389 7.4628 11.5110 11.9048

JOB |

Energies

Energy Value Units
SCF Done: -953.729005943 Eh
Zero-point correction 0.234330 Eh
Thermal correction to Energy 0.251896 Eh
Thermal correction to Enthalpy 0.252840 Eh
Thermal correction to Gibbs Free Energy 0.187802 Eh
Sum of electronic and zero-point Energies -953.494676 Eh
Sum of electronic and thermal Energies -953.477110 Eh
Sum of electronic and thermal Enthalpies -953.476166 Eh
Sum of electronic and thermal Free Energies -953.541204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5659 -8.3828 0.0155 8.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9099 -95.2005 -122.0965 -12.5853 0.1820 0.0161

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