GENERAL INFO

Title: 000213767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2
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: -1152.72868427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8760 2.4897 1.2863 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4501 -105.7955 -116.0657 -0.3953 0.0621 -0.1274

JOB |

Energies

Energy Value Units
SCF Done: -1152.72862684 Eh
Zero-point correction 0.328159 Eh
Thermal correction to Energy 0.347307 Eh
Thermal correction to Enthalpy 0.348251 Eh
Thermal correction to Gibbs Free Energy 0.277897 Eh
Sum of electronic and zero-point Energies -1152.400468 Eh
Sum of electronic and thermal Energies -1152.381320 Eh
Sum of electronic and thermal Enthalpies -1152.380376 Eh
Sum of electronic and thermal Free Energies -1152.450729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0599 2.1727 -0.9716 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7542 -105.8118 -116.1233 2.7018 0.1826 1.0841

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