GENERAL INFO

Title: 000199091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -535.584707235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 1.8834 0.8753 2.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9148 -66.2499 -68.0310 1.5812 -2.1539 1.0719

JOB |

Energies

Energy Value Units
SCF Done: -535.584707998 Eh
Zero-point correction 0.232423 Eh
Thermal correction to Energy 0.246417 Eh
Thermal correction to Enthalpy 0.247361 Eh
Thermal correction to Gibbs Free Energy 0.190224 Eh
Sum of electronic and zero-point Energies -535.352285 Eh
Sum of electronic and thermal Energies -535.338291 Eh
Sum of electronic and thermal Enthalpies -535.337347 Eh
Sum of electronic and thermal Free Energies -535.394484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8712 1.9553 -0.4287 2.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0356 -66.3474 -69.1635 -1.4441 -3.6925 -0.4787

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