GENERAL INFO

Title: 000218655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO2
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: -1203.70960102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4112 1.2762 -1.3278 3.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2003 -111.7572 -111.3718 1.0273 8.6415 -2.4270

JOB |

Energies

Energy Value Units
SCF Done: -1203.70958505 Eh
Zero-point correction 0.203030 Eh
Thermal correction to Energy 0.218480 Eh
Thermal correction to Enthalpy 0.219424 Eh
Thermal correction to Gibbs Free Energy 0.157978 Eh
Sum of electronic and zero-point Energies -1203.506555 Eh
Sum of electronic and thermal Energies -1203.491105 Eh
Sum of electronic and thermal Enthalpies -1203.490161 Eh
Sum of electronic and thermal Free Energies -1203.551607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -2.0271 -0.4333 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6293 -108.9579 -113.9547 -2.4422 -7.7085 0.5719

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