GENERAL INFO

Title: 000200552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.514394669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.4799 -1.7497 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6063 -94.0989 -102.5719 5.8561 -4.1667 0.2931

JOB |

Energies

Energy Value Units
SCF Done: -837.514349338 Eh
Zero-point correction 0.298509 Eh
Thermal correction to Energy 0.316698 Eh
Thermal correction to Enthalpy 0.317642 Eh
Thermal correction to Gibbs Free Energy 0.248502 Eh
Sum of electronic and zero-point Energies -837.215841 Eh
Sum of electronic and thermal Energies -837.197651 Eh
Sum of electronic and thermal Enthalpies -837.196707 Eh
Sum of electronic and thermal Free Energies -837.265847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5067 1.5345 -1.7192 2.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0080 -93.9515 -102.3058 6.3981 -5.3084 0.2157

Report data Creative Commons License
This HTML file Creative Commons License