GENERAL INFO

Title: 000158182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.995123914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 1.9514 1.2541 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1400 -98.7522 -108.6885 -3.1188 -1.6729 2.7193

JOB |

Energies

Energy Value Units
SCF Done: -728.995109429 Eh
Zero-point correction 0.301746 Eh
Thermal correction to Energy 0.316831 Eh
Thermal correction to Enthalpy 0.317775 Eh
Thermal correction to Gibbs Free Energy 0.260811 Eh
Sum of electronic and zero-point Energies -728.693363 Eh
Sum of electronic and thermal Energies -728.678278 Eh
Sum of electronic and thermal Enthalpies -728.677334 Eh
Sum of electronic and thermal Free Energies -728.734299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 1.9286 1.3040 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1426 -98.9219 -108.5676 -3.3750 -2.0785 2.9255

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