GENERAL INFO

Title: 000030045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1263.77848271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5800 0.3245 0.8948 1.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9650 -119.8505 -121.4368 -4.9311 2.7767 -2.1441

JOB |

Energies

Energy Value Units
SCF Done: -1263.77843665 Eh
Zero-point correction 0.312213 Eh
Thermal correction to Energy 0.330527 Eh
Thermal correction to Enthalpy 0.331471 Eh
Thermal correction to Gibbs Free Energy 0.262383 Eh
Sum of electronic and zero-point Energies -1263.466224 Eh
Sum of electronic and thermal Energies -1263.447910 Eh
Sum of electronic and thermal Enthalpies -1263.446966 Eh
Sum of electronic and thermal Free Energies -1263.516053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5958 0.1143 -0.9351 1.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7277 -117.5770 -122.7228 6.4428 -0.0890 -0.7366

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