GENERAL INFO

Title: 000168675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103057
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: -952.099384300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -4.1071 -0.0002 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4927 -103.3498 -122.5855 0.3492 -0.0070 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -952.099377877 Eh
Zero-point correction 0.268362 Eh
Thermal correction to Energy 0.286283 Eh
Thermal correction to Enthalpy 0.287227 Eh
Thermal correction to Gibbs Free Energy 0.223572 Eh
Sum of electronic and zero-point Energies -951.831016 Eh
Sum of electronic and thermal Energies -951.813095 Eh
Sum of electronic and thermal Enthalpies -951.812151 Eh
Sum of electronic and thermal Free Energies -951.875806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 4.1012 0.0004 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4620 -103.3008 -122.5855 -0.7507 -0.0022 -0.0021

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