GENERAL INFO

Title: 000261510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.71415162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5220 1.1505 1.5949 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2103 -100.3536 -110.6424 -4.7337 1.7670 0.1510

JOB |

Energies

Energy Value Units
SCF Done: -1129.71418422 Eh
Zero-point correction 0.221137 Eh
Thermal correction to Energy 0.236381 Eh
Thermal correction to Enthalpy 0.237326 Eh
Thermal correction to Gibbs Free Energy 0.177054 Eh
Sum of electronic and zero-point Energies -1129.493047 Eh
Sum of electronic and thermal Energies -1129.477803 Eh
Sum of electronic and thermal Enthalpies -1129.476859 Eh
Sum of electronic and thermal Free Energies -1129.537130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6298 0.5040 1.7480 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7433 -97.9210 -110.4213 -7.7743 2.3682 0.8567

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