GENERAL INFO

Title: 000274932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169507
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: -1142.35645606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1701 -2.2449 -0.0439 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9636 -149.5587 -150.4405 -21.5165 4.6486 -3.3320

JOB |

Energies

Energy Value Units
SCF Done: -1142.35646006 Eh
Zero-point correction 0.298379 Eh
Thermal correction to Energy 0.318426 Eh
Thermal correction to Enthalpy 0.319371 Eh
Thermal correction to Gibbs Free Energy 0.247276 Eh
Sum of electronic and zero-point Energies -1142.058081 Eh
Sum of electronic and thermal Energies -1142.038034 Eh
Sum of electronic and thermal Enthalpies -1142.037090 Eh
Sum of electronic and thermal Free Energies -1142.109184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1640 -1.9329 1.1640 4.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8015 -146.7563 -153.3274 21.3695 -6.1858 1.8008

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