GENERAL INFO

Title: 000086478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 4 O 1
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: -687.497818667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8413 0.7647 -2.5333 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4252 -90.0690 -99.9182 5.6457 -1.8913 2.8823

JOB |

Energies

Energy Value Units
SCF Done: -687.497428392 Eh
Zero-point correction 0.326329 Eh
Thermal correction to Energy 0.342918 Eh
Thermal correction to Enthalpy 0.343863 Eh
Thermal correction to Gibbs Free Energy 0.281353 Eh
Sum of electronic and zero-point Energies -687.171099 Eh
Sum of electronic and thermal Energies -687.154510 Eh
Sum of electronic and thermal Enthalpies -687.153566 Eh
Sum of electronic and thermal Free Energies -687.216076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 1.1403 -2.4062 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5465 -90.9898 -99.0764 6.0343 -0.1488 4.3829

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