GENERAL INFO

Title: 000001204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 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: -995.696331979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3581 0.8703 -1.5215 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0729 -86.2746 -87.9025 11.2667 -1.8164 0.3987

JOB |

Energies

Energy Value Units
SCF Done: -995.696323521 Eh
Zero-point correction 0.220236 Eh
Thermal correction to Energy 0.231693 Eh
Thermal correction to Enthalpy 0.232637 Eh
Thermal correction to Gibbs Free Energy 0.181393 Eh
Sum of electronic and zero-point Energies -995.476088 Eh
Sum of electronic and thermal Energies -995.464630 Eh
Sum of electronic and thermal Enthalpies -995.463686 Eh
Sum of electronic and thermal Free Energies -995.514930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3841 -0.9300 -1.4254 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4140 -86.8171 -87.6606 11.5537 0.5581 -0.0337

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