GENERAL INFO

Title: 000229963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141203
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: -1203.64010632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 -2.3749 -4.9952 5.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3510 -108.4982 -121.4882 -2.1240 0.9573 -6.3092

JOB |

Energies

Energy Value Units
SCF Done: -1203.64013714 Eh
Zero-point correction 0.204883 Eh
Thermal correction to Energy 0.219410 Eh
Thermal correction to Enthalpy 0.220354 Eh
Thermal correction to Gibbs Free Energy 0.161893 Eh
Sum of electronic and zero-point Energies -1203.435254 Eh
Sum of electronic and thermal Energies -1203.420728 Eh
Sum of electronic and thermal Enthalpies -1203.419783 Eh
Sum of electronic and thermal Free Energies -1203.478244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 -1.4319 -5.3416 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6132 -106.7585 -121.4174 -3.0726 0.7701 -4.0194

Report data Creative Commons License
This HTML file Creative Commons License