GENERAL INFO

Title: 000293136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.41821414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6658 -3.3654 0.0012 5.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9118 -146.4691 -152.6090 -9.3879 -0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1142.41821220 Eh
Zero-point correction 0.299076 Eh
Thermal correction to Energy 0.319167 Eh
Thermal correction to Enthalpy 0.320111 Eh
Thermal correction to Gibbs Free Energy 0.249330 Eh
Sum of electronic and zero-point Energies -1142.119137 Eh
Sum of electronic and thermal Energies -1142.099045 Eh
Sum of electronic and thermal Enthalpies -1142.098101 Eh
Sum of electronic and thermal Free Energies -1142.168882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5965 3.4596 0.0012 5.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8106 -146.9944 -152.6085 -8.0891 0.0023 0.0010

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