GENERAL INFO

Title: 000077899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.956729216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 2.5149 -0.6217 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0518 -114.8567 -120.9919 1.2725 4.4097 -10.4076

JOB |

Energies

Energy Value Units
SCF Done: -876.956719803 Eh
Zero-point correction 0.264189 Eh
Thermal correction to Energy 0.281318 Eh
Thermal correction to Enthalpy 0.282262 Eh
Thermal correction to Gibbs Free Energy 0.217670 Eh
Sum of electronic and zero-point Energies -876.692531 Eh
Sum of electronic and thermal Energies -876.675402 Eh
Sum of electronic and thermal Enthalpies -876.674458 Eh
Sum of electronic and thermal Free Energies -876.739050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -2.4086 -0.5788 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9131 -113.8867 -121.7471 -1.5590 -1.5161 10.9149

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