GENERAL INFO

Title: 000088675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -652.868365493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9707 -0.0002 -0.0002 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5467 -86.9872 -99.3911 -0.0002 -0.0008 -2.0148

JOB |

Energies

Energy Value Units
SCF Done: -652.868327814 Eh
Zero-point correction 0.287415 Eh
Thermal correction to Energy 0.302918 Eh
Thermal correction to Enthalpy 0.303862 Eh
Thermal correction to Gibbs Free Energy 0.246039 Eh
Sum of electronic and zero-point Energies -652.580913 Eh
Sum of electronic and thermal Energies -652.565410 Eh
Sum of electronic and thermal Enthalpies -652.564466 Eh
Sum of electronic and thermal Free Energies -652.622289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9711 0.0016 0.0001 2.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8005 -86.7168 -99.6627 0.0008 0.0005 0.7766

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