GENERAL INFO

Title: 000114116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 1 O 3
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: -1508.39103095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7695 -1.5301 0.2284 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7808 -137.4620 -144.7067 9.8823 -4.9334 2.6954

JOB |

Energies

Energy Value Units
SCF Done: -1508.39102118 Eh
Zero-point correction 0.265000 Eh
Thermal correction to Energy 0.284917 Eh
Thermal correction to Enthalpy 0.285861 Eh
Thermal correction to Gibbs Free Energy 0.214270 Eh
Sum of electronic and zero-point Energies -1508.126021 Eh
Sum of electronic and thermal Energies -1508.106104 Eh
Sum of electronic and thermal Enthalpies -1508.105160 Eh
Sum of electronic and thermal Free Energies -1508.176751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7716 -1.5393 -0.1184 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6823 -138.3455 -143.9065 -9.7219 -2.2696 -4.3655

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