GENERAL INFO

Title: 000021088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 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: -536.743590379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2394 -2.5551 2.7867 3.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2459 -72.8571 -67.7616 11.6194 8.6996 1.2921

JOB |

Energies

Energy Value Units
SCF Done: -536.743616086 Eh
Zero-point correction 0.254773 Eh
Thermal correction to Energy 0.269493 Eh
Thermal correction to Enthalpy 0.270437 Eh
Thermal correction to Gibbs Free Energy 0.211626 Eh
Sum of electronic and zero-point Energies -536.488843 Eh
Sum of electronic and thermal Energies -536.474124 Eh
Sum of electronic and thermal Enthalpies -536.473179 Eh
Sum of electronic and thermal Free Energies -536.531990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3849 -2.2787 3.0016 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0263 -78.8714 -68.0273 10.7972 7.8510 -0.2720

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