GENERAL INFO

Title: 000015339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 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: -1587.11897550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2537 -1.9203 0.9562 3.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8203 -167.7239 -156.7733 -7.4089 6.2918 -2.3406

JOB |

Energies

Energy Value Units
SCF Done: -1587.11903006 Eh
Zero-point correction 0.333712 Eh
Thermal correction to Energy 0.358684 Eh
Thermal correction to Enthalpy 0.359628 Eh
Thermal correction to Gibbs Free Energy 0.275678 Eh
Sum of electronic and zero-point Energies -1586.785318 Eh
Sum of electronic and thermal Energies -1586.760346 Eh
Sum of electronic and thermal Enthalpies -1586.759402 Eh
Sum of electronic and thermal Free Energies -1586.843353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2088 2.0433 0.8440 3.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6534 -166.6988 -157.2584 -8.2863 -6.0362 4.2685

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