GENERAL INFO

Title: 000237795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN
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: -1134.29156650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 -2.9073 0.6847 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3050 -120.7077 -110.3161 6.8025 -3.7520 2.7345

JOB |

Energies

Energy Value Units
SCF Done: -1134.29157463 Eh
Zero-point correction 0.297459 Eh
Thermal correction to Energy 0.314542 Eh
Thermal correction to Enthalpy 0.315486 Eh
Thermal correction to Gibbs Free Energy 0.247847 Eh
Sum of electronic and zero-point Energies -1133.994116 Eh
Sum of electronic and thermal Energies -1133.977033 Eh
Sum of electronic and thermal Enthalpies -1133.976088 Eh
Sum of electronic and thermal Free Energies -1134.043727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 -2.9374 -0.0147 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8330 -119.1736 -109.6482 -7.5165 -2.1280 -0.0690

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