GENERAL INFO

Title: 000111199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 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: -668.232585454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0423 4.2184 0.8947 4.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3967 -89.2596 -88.9558 8.0984 0.2488 10.6878

JOB |

Energies

Energy Value Units
SCF Done: -668.232548026 Eh
Zero-point correction 0.282847 Eh
Thermal correction to Energy 0.300590 Eh
Thermal correction to Enthalpy 0.301534 Eh
Thermal correction to Gibbs Free Energy 0.235067 Eh
Sum of electronic and zero-point Energies -667.949701 Eh
Sum of electronic and thermal Energies -667.931958 Eh
Sum of electronic and thermal Enthalpies -667.931014 Eh
Sum of electronic and thermal Free Energies -667.997481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 3.9653 1.4169 4.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5481 -91.9148 -86.0154 7.1570 1.5154 10.1356

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