GENERAL INFO

Title: 000080059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -1010.04908201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3067 0.0117 0.0340 1.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1744 -135.4164 -128.9038 8.9825 1.4706 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -1010.04909298 Eh
Zero-point correction 0.263144 Eh
Thermal correction to Energy 0.281371 Eh
Thermal correction to Enthalpy 0.282315 Eh
Thermal correction to Gibbs Free Energy 0.216140 Eh
Sum of electronic and zero-point Energies -1009.785949 Eh
Sum of electronic and thermal Energies -1009.767722 Eh
Sum of electronic and thermal Enthalpies -1009.766778 Eh
Sum of electronic and thermal Free Energies -1009.832953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3071 -0.0001 -0.0015 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4460 -135.5817 -128.9438 -8.5702 -0.0243 -0.0269

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