GENERAL INFO

Title: 000009702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.189996315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0003 0.0020 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4052 -97.9080 -115.4050 -0.0066 0.0224 0.8646

JOB |

Energies

Energy Value Units
SCF Done: -730.189998624 Eh
Zero-point correction 0.320704 Eh
Thermal correction to Energy 0.339036 Eh
Thermal correction to Enthalpy 0.339980 Eh
Thermal correction to Gibbs Free Energy 0.273273 Eh
Sum of electronic and zero-point Energies -729.869295 Eh
Sum of electronic and thermal Energies -729.850963 Eh
Sum of electronic and thermal Enthalpies -729.850019 Eh
Sum of electronic and thermal Free Energies -729.916725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0002 0.0020 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4046 -97.8654 -115.4475 -0.0025 -0.0051 0.0055

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