GENERAL INFO

Title: 000295387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO2
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: -1283.43129749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 2.8354 0.1782 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4302 -111.5604 -130.1176 7.4947 -0.3336 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -1283.43127127 Eh
Zero-point correction 0.280868 Eh
Thermal correction to Energy 0.299673 Eh
Thermal correction to Enthalpy 0.300618 Eh
Thermal correction to Gibbs Free Energy 0.229442 Eh
Sum of electronic and zero-point Energies -1283.150403 Eh
Sum of electronic and thermal Energies -1283.131598 Eh
Sum of electronic and thermal Enthalpies -1283.130654 Eh
Sum of electronic and thermal Free Energies -1283.201830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7777 -2.6638 0.2720 3.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9503 -110.1889 -129.9470 5.0271 -0.1833 -2.0098

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