GENERAL INFO

Title: 000232002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.502072006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 6.0219 0.0029 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5827 -120.5101 -106.3535 -0.0115 -13.9333 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -841.502096413 Eh
Zero-point correction 0.234892 Eh
Thermal correction to Energy 0.250292 Eh
Thermal correction to Enthalpy 0.251236 Eh
Thermal correction to Gibbs Free Energy 0.189339 Eh
Sum of electronic and zero-point Energies -841.267204 Eh
Sum of electronic and thermal Energies -841.251804 Eh
Sum of electronic and thermal Enthalpies -841.250860 Eh
Sum of electronic and thermal Free Energies -841.312758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -6.0221 -0.0004 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6107 -119.8840 -107.3243 0.0060 13.9773 -0.0083

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