GENERAL INFO

Title: 000209043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 3
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: -988.800421412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4179 -3.3377 0.0079 8.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3458 -112.0028 -132.3482 32.3252 -0.0514 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -988.800420006 Eh
Zero-point correction 0.248795 Eh
Thermal correction to Energy 0.266758 Eh
Thermal correction to Enthalpy 0.267702 Eh
Thermal correction to Gibbs Free Energy 0.200014 Eh
Sum of electronic and zero-point Energies -988.551625 Eh
Sum of electronic and thermal Energies -988.533662 Eh
Sum of electronic and thermal Enthalpies -988.532718 Eh
Sum of electronic and thermal Free Energies -988.600406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4322 -3.3058 0.0029 8.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6875 -111.6286 -132.3482 -31.6457 0.0145 0.0039

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