GENERAL INFO

Title: 000089620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -745.002081546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 2.0713 -2.9085 3.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0156 -98.4750 -106.3878 -0.8857 3.0900 5.9847

JOB |

Energies

Energy Value Units
SCF Done: -745.001989376 Eh
Zero-point correction 0.289262 Eh
Thermal correction to Energy 0.304898 Eh
Thermal correction to Enthalpy 0.305842 Eh
Thermal correction to Gibbs Free Energy 0.245162 Eh
Sum of electronic and zero-point Energies -744.712728 Eh
Sum of electronic and thermal Energies -744.697091 Eh
Sum of electronic and thermal Enthalpies -744.696147 Eh
Sum of electronic and thermal Free Energies -744.756827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2862 -1.1702 3.3768 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4667 -96.3339 -108.3896 -1.3226 -3.7728 2.4831

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