GENERAL INFO

Title: 000296366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186288
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: -1203.65885538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5711 1.4278 0.0042 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6725 -108.7968 -104.8296 -5.5855 -0.0142 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1203.65885605 Eh
Zero-point correction 0.202757 Eh
Thermal correction to Energy 0.217128 Eh
Thermal correction to Enthalpy 0.218072 Eh
Thermal correction to Gibbs Free Energy 0.159003 Eh
Sum of electronic and zero-point Energies -1203.456099 Eh
Sum of electronic and thermal Energies -1203.441728 Eh
Sum of electronic and thermal Enthalpies -1203.440784 Eh
Sum of electronic and thermal Free Energies -1203.499854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5749 1.4156 -0.0031 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8136 -108.7037 -104.8298 -4.8634 0.0127 0.0293

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