GENERAL INFO

Title: 000041206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27559
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: -730.249508843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 0.0000 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8356 -97.1528 -115.1177 0.0002 0.0241 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -730.249508842 Eh
Zero-point correction 0.319739 Eh
Thermal correction to Energy 0.338681 Eh
Thermal correction to Enthalpy 0.339626 Eh
Thermal correction to Gibbs Free Energy 0.274457 Eh
Sum of electronic and zero-point Energies -729.929770 Eh
Sum of electronic and thermal Energies -729.910827 Eh
Sum of electronic and thermal Enthalpies -729.909883 Eh
Sum of electronic and thermal Free Energies -729.975052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 0.0000 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8356 -97.1528 -115.1177 0.0000 0.0241 0.0000

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