GENERAL INFO

Title: 000260367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN
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: -1054.59650381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1461 -0.1114 -0.1273 2.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2872 -99.0391 -99.4529 9.9716 3.5754 5.8324

JOB |

Energies

Energy Value Units
SCF Done: -1054.59650594 Eh
Zero-point correction 0.216048 Eh
Thermal correction to Energy 0.230550 Eh
Thermal correction to Enthalpy 0.231495 Eh
Thermal correction to Gibbs Free Energy 0.170698 Eh
Sum of electronic and zero-point Energies -1054.380458 Eh
Sum of electronic and thermal Energies -1054.365956 Eh
Sum of electronic and thermal Enthalpies -1054.365011 Eh
Sum of electronic and thermal Free Energies -1054.425808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1521 0.0160 0.0392 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8260 -92.1917 -105.0821 9.7728 2.6719 -1.6690

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