GENERAL INFO

Title: 000002370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.997752569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8948 0.3277 -1.8486 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6713 -53.0555 -63.2916 -3.4766 5.5661 -2.6130

JOB |

Energies

Energy Value Units
SCF Done: -535.997787923 Eh
Zero-point correction 0.247459 Eh
Thermal correction to Energy 0.260739 Eh
Thermal correction to Enthalpy 0.261684 Eh
Thermal correction to Gibbs Free Energy 0.208857 Eh
Sum of electronic and zero-point Energies -535.750328 Eh
Sum of electronic and thermal Energies -535.737048 Eh
Sum of electronic and thermal Enthalpies -535.736104 Eh
Sum of electronic and thermal Free Energies -535.788931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2627 0.1891 -1.9233 4.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5985 -55.2577 -62.3226 -0.8526 -4.4547 4.3134

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