GENERAL INFO

Title: 000096438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64301
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: -692.157415547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 -2.6239 -0.3346 2.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9291 -92.4957 -105.0408 8.3371 -0.1689 3.4596

JOB |

Energies

Energy Value Units
SCF Done: -692.157481040 Eh
Zero-point correction 0.320037 Eh
Thermal correction to Energy 0.335064 Eh
Thermal correction to Enthalpy 0.336008 Eh
Thermal correction to Gibbs Free Energy 0.276905 Eh
Sum of electronic and zero-point Energies -691.837444 Eh
Sum of electronic and thermal Energies -691.822418 Eh
Sum of electronic and thermal Enthalpies -691.821473 Eh
Sum of electronic and thermal Free Energies -691.880576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 -2.5134 0.7680 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9057 -92.7625 -105.7575 7.9720 -3.2144 -2.0099

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