GENERAL INFO

Title: 000035317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 O 2
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: -799.606264953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 1.8755 0.0001 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8891 -83.2648 -102.4385 -0.0450 -0.0042 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -799.606264831 Eh
Zero-point correction 0.310259 Eh
Thermal correction to Energy 0.329659 Eh
Thermal correction to Enthalpy 0.330603 Eh
Thermal correction to Gibbs Free Energy 0.259049 Eh
Sum of electronic and zero-point Energies -799.296006 Eh
Sum of electronic and thermal Energies -799.276606 Eh
Sum of electronic and thermal Enthalpies -799.275662 Eh
Sum of electronic and thermal Free Energies -799.347216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.8755 -0.0005 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8893 -83.9339 -102.4385 -0.0017 0.0021 0.0025

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