GENERAL INFO

Title: 000008913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8416
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: -535.627316975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 -0.5289 -1.6442 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0745 -67.9990 -69.6691 10.5611 4.2933 -0.5753

JOB |

Energies

Energy Value Units
SCF Done: -535.627326409 Eh
Zero-point correction 0.233956 Eh
Thermal correction to Energy 0.247847 Eh
Thermal correction to Enthalpy 0.248791 Eh
Thermal correction to Gibbs Free Energy 0.190780 Eh
Sum of electronic and zero-point Energies -535.393370 Eh
Sum of electronic and thermal Energies -535.379480 Eh
Sum of electronic and thermal Enthalpies -535.378535 Eh
Sum of electronic and thermal Free Energies -535.436547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 -1.3654 -1.0635 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9488 -69.2769 -68.6276 11.2211 -2.2277 -0.8427

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