GENERAL INFO

Title: 000036039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.524832307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1906 -1.0077 0.2292 1.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1803 -117.4636 -115.6932 3.5088 0.6879 -8.1741

JOB |

Energies

Energy Value Units
SCF Done: -823.524820971 Eh
Zero-point correction 0.346673 Eh
Thermal correction to Energy 0.364823 Eh
Thermal correction to Enthalpy 0.365767 Eh
Thermal correction to Gibbs Free Energy 0.299884 Eh
Sum of electronic and zero-point Energies -823.178148 Eh
Sum of electronic and thermal Energies -823.159998 Eh
Sum of electronic and thermal Enthalpies -823.159054 Eh
Sum of electronic and thermal Free Energies -823.224937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2261 -0.9883 -0.2762 1.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9410 -118.2674 -114.9673 -3.3563 0.2477 8.1237

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