GENERAL INFO

Title: 000221848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.90631337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8729 1.5767 -0.1081 2.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6857 -104.5937 -115.9810 8.7731 -2.5546 1.7568

JOB |

Energies

Energy Value Units
SCF Done: -1204.90631097 Eh
Zero-point correction 0.226399 Eh
Thermal correction to Energy 0.242529 Eh
Thermal correction to Enthalpy 0.243473 Eh
Thermal correction to Gibbs Free Energy 0.180746 Eh
Sum of electronic and zero-point Energies -1204.679911 Eh
Sum of electronic and thermal Energies -1204.663782 Eh
Sum of electronic and thermal Enthalpies -1204.662838 Eh
Sum of electronic and thermal Free Energies -1204.725565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8140 -1.6403 -0.1522 2.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6755 -105.1945 -116.0842 8.1395 2.5652 -1.6808

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