GENERAL INFO

Title: 000019159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.728071208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7725 1.5897 -2.7090 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8752 -127.0099 -123.5996 2.7058 -8.8482 3.6009

JOB |

Energies

Energy Value Units
SCF Done: -846.728029068 Eh
Zero-point correction 0.380676 Eh
Thermal correction to Energy 0.402197 Eh
Thermal correction to Enthalpy 0.403142 Eh
Thermal correction to Gibbs Free Energy 0.329028 Eh
Sum of electronic and zero-point Energies -846.347353 Eh
Sum of electronic and thermal Energies -846.325832 Eh
Sum of electronic and thermal Enthalpies -846.324888 Eh
Sum of electronic and thermal Free Energies -846.399001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 1.7404 -2.7582 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5405 -127.4642 -124.2676 2.6388 -8.5196 4.3933

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