GENERAL INFO

Title: 000020898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 5
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: -588.060236506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2261 -0.7836 0.4399 1.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2823 -70.3539 -78.3944 -8.7212 3.9033 -9.2174

JOB |

Energies

Energy Value Units
SCF Done: -588.060187487 Eh
Zero-point correction 0.259236 Eh
Thermal correction to Energy 0.273033 Eh
Thermal correction to Enthalpy 0.273978 Eh
Thermal correction to Gibbs Free Energy 0.219073 Eh
Sum of electronic and zero-point Energies -587.800952 Eh
Sum of electronic and thermal Energies -587.787154 Eh
Sum of electronic and thermal Enthalpies -587.786210 Eh
Sum of electronic and thermal Free Energies -587.841115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2451 -0.8576 0.1627 1.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0299 -64.8611 -84.1637 9.4490 -2.7004 -0.8917

Report data Creative Commons License
This HTML file Creative Commons License