GENERAL INFO

Title: 000036924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -690.974709000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 4.0123 0.4200 4.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1545 -93.9749 -104.6645 0.2519 -1.1371 2.3157

JOB |

Energies

Energy Value Units
SCF Done: -690.974733035 Eh
Zero-point correction 0.295709 Eh
Thermal correction to Energy 0.311191 Eh
Thermal correction to Enthalpy 0.312135 Eh
Thermal correction to Gibbs Free Energy 0.253446 Eh
Sum of electronic and zero-point Energies -690.679024 Eh
Sum of electronic and thermal Energies -690.663542 Eh
Sum of electronic and thermal Enthalpies -690.662598 Eh
Sum of electronic and thermal Free Energies -690.721287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 4.0272 0.2420 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1041 -94.5343 -104.8881 0.3883 -0.8460 1.7659

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