GENERAL INFO

Title: 000161366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101707
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: -952.094187995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5719 -0.8094 0.0836 4.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8126 -109.5508 -124.3523 -4.8977 4.9819 9.2118

JOB |

Energies

Energy Value Units
SCF Done: -952.094179388 Eh
Zero-point correction 0.268775 Eh
Thermal correction to Energy 0.286708 Eh
Thermal correction to Enthalpy 0.287652 Eh
Thermal correction to Gibbs Free Energy 0.220717 Eh
Sum of electronic and zero-point Energies -951.825405 Eh
Sum of electronic and thermal Energies -951.807472 Eh
Sum of electronic and thermal Enthalpies -951.806528 Eh
Sum of electronic and thermal Free Energies -951.873462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5582 0.8794 -0.1006 4.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7192 -108.8692 -125.0421 4.6338 -5.0492 8.6459

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