GENERAL INFO

Title: 000162605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -1125.61179472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8048 4.4431 0.2146 5.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3624 -171.8288 -147.3964 -11.0634 0.7341 -6.2568

JOB |

Energies

Energy Value Units
SCF Done: -1125.61175221 Eh
Zero-point correction 0.509952 Eh
Thermal correction to Energy 0.537928 Eh
Thermal correction to Enthalpy 0.538872 Eh
Thermal correction to Gibbs Free Energy 0.446189 Eh
Sum of electronic and zero-point Energies -1125.101801 Eh
Sum of electronic and thermal Energies -1125.073824 Eh
Sum of electronic and thermal Enthalpies -1125.072880 Eh
Sum of electronic and thermal Free Energies -1125.165564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7830 -4.2240 1.4374 5.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8735 -173.0405 -146.2889 11.3334 -5.3671 3.5756

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