GENERAL INFO

Title: 000038003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 4 O 4
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: -1518.47658493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4580 1.9054 1.5490 8.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7052 -151.2408 -140.7356 -7.4397 -2.3303 -1.5085

JOB |

Energies

Energy Value Units
SCF Done: -1518.47658350 Eh
Zero-point correction 0.237050 Eh
Thermal correction to Energy 0.257052 Eh
Thermal correction to Enthalpy 0.257996 Eh
Thermal correction to Gibbs Free Energy 0.184956 Eh
Sum of electronic and zero-point Energies -1518.239533 Eh
Sum of electronic and thermal Energies -1518.219532 Eh
Sum of electronic and thermal Enthalpies -1518.218588 Eh
Sum of electronic and thermal Free Energies -1518.291627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3467 -2.3422 -1.5554 8.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5959 -149.8002 -140.4057 8.8903 1.9946 -0.3016

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