GENERAL INFO

Title: 000230898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O2
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: -614.108660324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 2.0896 0.1012 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1644 -82.1419 -79.8943 -0.3954 -1.2667 1.0641

JOB |

Energies

Energy Value Units
SCF Done: -614.108684552 Eh
Zero-point correction 0.288417 Eh
Thermal correction to Energy 0.305067 Eh
Thermal correction to Enthalpy 0.306011 Eh
Thermal correction to Gibbs Free Energy 0.241386 Eh
Sum of electronic and zero-point Energies -613.820268 Eh
Sum of electronic and thermal Energies -613.803618 Eh
Sum of electronic and thermal Enthalpies -613.802674 Eh
Sum of electronic and thermal Free Energies -613.867298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -1.9616 0.7086 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1837 -81.1671 -80.9913 1.3884 0.3561 1.4231

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