GENERAL INFO

Title: 000207662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123425
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: -1265.66647281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 -1.0045 -0.8590 1.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8325 -142.0497 -127.9740 4.6237 -5.5046 -7.0135

JOB |

Energies

Energy Value Units
SCF Done: -1265.66646483 Eh
Zero-point correction 0.324365 Eh
Thermal correction to Energy 0.343815 Eh
Thermal correction to Enthalpy 0.344759 Eh
Thermal correction to Gibbs Free Energy 0.275373 Eh
Sum of electronic and zero-point Energies -1265.342100 Eh
Sum of electronic and thermal Energies -1265.322650 Eh
Sum of electronic and thermal Enthalpies -1265.321706 Eh
Sum of electronic and thermal Free Energies -1265.391092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 -1.0380 0.8238 1.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2800 -142.3731 -127.6919 -2.7422 -6.0542 5.9813

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