GENERAL INFO

Title: 000256057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3
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: -748.576075954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 0.1829 1.0753 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6411 -103.9446 -112.4017 -5.1595 1.7903 5.1376

JOB |

Energies

Energy Value Units
SCF Done: -748.575995851 Eh
Zero-point correction 0.355410 Eh
Thermal correction to Energy 0.373631 Eh
Thermal correction to Enthalpy 0.374575 Eh
Thermal correction to Gibbs Free Energy 0.308136 Eh
Sum of electronic and zero-point Energies -748.220586 Eh
Sum of electronic and thermal Energies -748.202365 Eh
Sum of electronic and thermal Enthalpies -748.201420 Eh
Sum of electronic and thermal Free Energies -748.267860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4666 -0.7254 0.8190 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3213 -101.7865 -114.8777 -2.7538 -3.7069 1.2339

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