GENERAL INFO

Title: 000178858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 2 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: -1641.18718541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0599 5.7236 -1.7622 6.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3095 -157.2859 -160.0372 1.9368 4.9629 13.1885

JOB |

Energies

Energy Value Units
SCF Done: -1641.18717795 Eh
Zero-point correction 0.327112 Eh
Thermal correction to Energy 0.352783 Eh
Thermal correction to Enthalpy 0.353727 Eh
Thermal correction to Gibbs Free Energy 0.266975 Eh
Sum of electronic and zero-point Energies -1640.860066 Eh
Sum of electronic and thermal Energies -1640.834395 Eh
Sum of electronic and thermal Enthalpies -1640.833451 Eh
Sum of electronic and thermal Free Energies -1640.920203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2385 5.5640 -2.1201 6.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1398 -154.8026 -160.3434 -0.6182 5.1940 12.3585

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