GENERAL INFO

Title: 000033560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -692.149190052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5132 1.4829 0.5371 1.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1377 -91.2128 -106.9143 -10.1109 -1.2079 0.7261

JOB |

Energies

Energy Value Units
SCF Done: -692.149221261 Eh
Zero-point correction 0.319778 Eh
Thermal correction to Energy 0.334785 Eh
Thermal correction to Enthalpy 0.335729 Eh
Thermal correction to Gibbs Free Energy 0.276510 Eh
Sum of electronic and zero-point Energies -691.829443 Eh
Sum of electronic and thermal Energies -691.814436 Eh
Sum of electronic and thermal Enthalpies -691.813492 Eh
Sum of electronic and thermal Free Energies -691.872711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 -1.4609 0.5531 1.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3351 -91.8227 -106.9131 -10.3863 1.4060 -0.8288

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