GENERAL INFO

Title: 000089592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -785.487014374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 2.9110 0.9424 3.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5995 -108.8855 -106.1594 -5.7156 3.9260 -1.7529

JOB |

Energies

Energy Value Units
SCF Done: -785.487056526 Eh
Zero-point correction 0.338046 Eh
Thermal correction to Energy 0.357583 Eh
Thermal correction to Enthalpy 0.358527 Eh
Thermal correction to Gibbs Free Energy 0.288666 Eh
Sum of electronic and zero-point Energies -785.149010 Eh
Sum of electronic and thermal Energies -785.129474 Eh
Sum of electronic and thermal Enthalpies -785.128529 Eh
Sum of electronic and thermal Free Energies -785.198390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 -2.8738 -1.0343 3.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8747 -107.9101 -106.5118 6.6234 -3.1091 -1.7906

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