GENERAL INFO

Title: 000135306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -952.108499565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5816 4.1714 0.0311 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7362 -122.6012 -124.9537 -0.6105 3.0178 4.7345

JOB |

Energies

Energy Value Units
SCF Done: -952.108506730 Eh
Zero-point correction 0.267187 Eh
Thermal correction to Energy 0.285750 Eh
Thermal correction to Enthalpy 0.286695 Eh
Thermal correction to Gibbs Free Energy 0.217155 Eh
Sum of electronic and zero-point Energies -951.841319 Eh
Sum of electronic and thermal Energies -951.822756 Eh
Sum of electronic and thermal Enthalpies -951.821812 Eh
Sum of electronic and thermal Free Energies -951.891351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 -4.1441 0.0366 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9204 -122.4547 -125.0344 0.8429 -3.4633 4.6307

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