GENERAL INFO

Title: 000036082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24013
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: -652.896125157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0322 -1.5086 0.2353 2.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2120 -85.7725 -97.2482 -2.2616 3.1706 -4.4351

JOB |

Energies

Energy Value Units
SCF Done: -652.896114660 Eh
Zero-point correction 0.290467 Eh
Thermal correction to Energy 0.304592 Eh
Thermal correction to Enthalpy 0.305536 Eh
Thermal correction to Gibbs Free Energy 0.249605 Eh
Sum of electronic and zero-point Energies -652.605648 Eh
Sum of electronic and thermal Energies -652.591523 Eh
Sum of electronic and thermal Enthalpies -652.590578 Eh
Sum of electronic and thermal Free Energies -652.646509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0659 1.4599 -0.2479 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0985 -85.5683 -97.3217 2.4103 -3.0739 -4.4610

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