GENERAL INFO

Title: 000201962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 7
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: -1044.69108083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1965 -0.0947 0.7140 4.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4900 -125.9815 -145.0220 3.3497 -3.2993 11.3660

JOB |

Energies

Energy Value Units
SCF Done: -1044.69107376 Eh
Zero-point correction 0.412181 Eh
Thermal correction to Energy 0.435314 Eh
Thermal correction to Enthalpy 0.436259 Eh
Thermal correction to Gibbs Free Energy 0.355441 Eh
Sum of electronic and zero-point Energies -1044.278893 Eh
Sum of electronic and thermal Energies -1044.255759 Eh
Sum of electronic and thermal Enthalpies -1044.254815 Eh
Sum of electronic and thermal Free Energies -1044.335633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1795 -0.3552 0.7303 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2131 -121.1889 -150.0715 2.5450 3.8425 -3.1427

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