GENERAL INFO

Title: 000278547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2
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: -730.161961200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 1.1250 0.3787 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7034 -104.8640 -100.4429 -0.0866 2.2392 3.3858

JOB |

Energies

Energy Value Units
SCF Done: -730.162008872 Eh
Zero-point correction 0.321641 Eh
Thermal correction to Energy 0.338848 Eh
Thermal correction to Enthalpy 0.339792 Eh
Thermal correction to Gibbs Free Energy 0.274281 Eh
Sum of electronic and zero-point Energies -729.840368 Eh
Sum of electronic and thermal Energies -729.823161 Eh
Sum of electronic and thermal Enthalpies -729.822217 Eh
Sum of electronic and thermal Free Energies -729.887728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -0.1067 -1.2398 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4535 -102.7694 -105.0179 3.3219 1.2982 3.9072

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