GENERAL INFO

Title: 000200817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119922
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: -837.514694674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 1.3069 -1.4002 1.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4286 -86.5085 -110.9660 4.4569 -3.4391 -1.2434

JOB |

Energies

Energy Value Units
SCF Done: -837.514643725 Eh
Zero-point correction 0.298029 Eh
Thermal correction to Energy 0.315514 Eh
Thermal correction to Enthalpy 0.316458 Eh
Thermal correction to Gibbs Free Energy 0.248913 Eh
Sum of electronic and zero-point Energies -837.216615 Eh
Sum of electronic and thermal Energies -837.199129 Eh
Sum of electronic and thermal Enthalpies -837.198185 Eh
Sum of electronic and thermal Free Energies -837.265731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 -1.2490 -1.7196 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4403 -86.9890 -110.2808 3.7027 4.5267 3.5951

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