GENERAL INFO

Title: 000272562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.80814914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1829 -9.9676 0.6898 10.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6995 -132.4396 -123.7512 -12.0204 -9.0121 -4.1890

JOB |

Energies

Energy Value Units
SCF Done: -1279.80809645 Eh
Zero-point correction 0.216182 Eh
Thermal correction to Energy 0.232352 Eh
Thermal correction to Enthalpy 0.233296 Eh
Thermal correction to Gibbs Free Energy 0.170600 Eh
Sum of electronic and zero-point Energies -1279.591914 Eh
Sum of electronic and thermal Energies -1279.575745 Eh
Sum of electronic and thermal Enthalpies -1279.574801 Eh
Sum of electronic and thermal Free Energies -1279.637496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 -10.1296 0.2751 10.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7431 -130.6256 -123.9556 12.9877 -10.3755 6.1479

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