GENERAL INFO

Title: 000051436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -773.030133465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3048 -1.8525 0.0744 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1181 -116.5403 -114.5843 7.3832 9.0940 3.5685

JOB |

Energies

Energy Value Units
SCF Done: -773.030071938 Eh
Zero-point correction 0.418203 Eh
Thermal correction to Energy 0.437038 Eh
Thermal correction to Enthalpy 0.437982 Eh
Thermal correction to Gibbs Free Energy 0.369569 Eh
Sum of electronic and zero-point Energies -772.611869 Eh
Sum of electronic and thermal Energies -772.593034 Eh
Sum of electronic and thermal Enthalpies -772.592090 Eh
Sum of electronic and thermal Free Energies -772.660503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3052 1.8038 -0.4276 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7368 -115.2828 -116.0484 -8.8136 -7.5111 3.7107

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