GENERAL INFO

Title: 000216523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2
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: -1151.51766090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2004 2.8975 1.0983 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6726 -114.3100 -110.3828 0.4198 4.6648 2.8686

JOB |

Energies

Energy Value Units
SCF Done: -1151.51757062 Eh
Zero-point correction 0.304550 Eh
Thermal correction to Energy 0.323404 Eh
Thermal correction to Enthalpy 0.324349 Eh
Thermal correction to Gibbs Free Energy 0.255998 Eh
Sum of electronic and zero-point Energies -1151.213020 Eh
Sum of electronic and thermal Energies -1151.194166 Eh
Sum of electronic and thermal Enthalpies -1151.193222 Eh
Sum of electronic and thermal Free Energies -1151.261573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3696 -0.7942 -2.8629 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6405 -111.4141 -113.9300 4.0590 0.0307 2.3316

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