GENERAL INFO

Title: 000040851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -748.613784609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9110 1.7411 -1.7657 3.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2951 -104.7805 -107.8085 0.8466 -4.4332 -5.1089

JOB |

Energies

Energy Value Units
SCF Done: -748.613759398 Eh
Zero-point correction 0.354595 Eh
Thermal correction to Energy 0.373476 Eh
Thermal correction to Enthalpy 0.374420 Eh
Thermal correction to Gibbs Free Energy 0.305910 Eh
Sum of electronic and zero-point Energies -748.259164 Eh
Sum of electronic and thermal Energies -748.240284 Eh
Sum of electronic and thermal Enthalpies -748.239339 Eh
Sum of electronic and thermal Free Energies -748.307849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1791 2.2082 0.4247 3.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1722 -100.5178 -110.2244 -3.6947 -5.4162 2.2820

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