GENERAL INFO

Title: 000191933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -800.568395415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 -0.0153 -2.7108 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7888 -106.0500 -130.1697 -4.8335 0.5900 0.6406

JOB |

Energies

Energy Value Units
SCF Done: -800.568349723 Eh
Zero-point correction 0.315768 Eh
Thermal correction to Energy 0.336245 Eh
Thermal correction to Enthalpy 0.337189 Eh
Thermal correction to Gibbs Free Energy 0.264762 Eh
Sum of electronic and zero-point Energies -800.252582 Eh
Sum of electronic and thermal Energies -800.232105 Eh
Sum of electronic and thermal Enthalpies -800.231161 Eh
Sum of electronic and thermal Free Energies -800.303588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7513 -2.5917 -0.4453 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1667 -130.0770 -107.3488 4.2981 0.4142 -2.7874

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