GENERAL INFO

Title: 000022017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1265.65809118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8961 1.2450 1.0453 4.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0227 -117.2240 -125.5256 3.2160 -2.0573 0.0543

JOB |

Energies

Energy Value Units
SCF Done: -1265.65812363 Eh
Zero-point correction 0.324652 Eh
Thermal correction to Energy 0.343519 Eh
Thermal correction to Enthalpy 0.344463 Eh
Thermal correction to Gibbs Free Energy 0.275914 Eh
Sum of electronic and zero-point Energies -1265.333472 Eh
Sum of electronic and thermal Energies -1265.314604 Eh
Sum of electronic and thermal Enthalpies -1265.313660 Eh
Sum of electronic and thermal Free Energies -1265.382209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7588 1.6618 0.9657 4.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5873 -116.3828 -125.2132 0.8530 -0.5071 0.7622

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