GENERAL INFO

Title: 000035442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 2
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: -1129.96339820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1304 2.6331 -1.3542 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4720 -104.5015 -101.4679 11.3642 -4.2321 -4.5497

JOB |

Energies

Energy Value Units
SCF Done: -1129.96343505 Eh
Zero-point correction 0.235488 Eh
Thermal correction to Energy 0.252191 Eh
Thermal correction to Enthalpy 0.253136 Eh
Thermal correction to Gibbs Free Energy 0.188765 Eh
Sum of electronic and zero-point Energies -1129.727947 Eh
Sum of electronic and thermal Energies -1129.711244 Eh
Sum of electronic and thermal Enthalpies -1129.710300 Eh
Sum of electronic and thermal Free Energies -1129.774670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0587 2.8114 1.0783 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0150 -103.6531 -102.3460 -12.2533 -3.2477 4.9485

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