GENERAL INFO

Title: 000115147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -614.477312347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6453 -0.4063 -1.3277 13.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2336 -64.6174 -77.3498 3.4434 -6.7943 -1.2805

JOB |

Energies

Energy Value Units
SCF Done: -614.477332557 Eh
Zero-point correction 0.302692 Eh
Thermal correction to Energy 0.318300 Eh
Thermal correction to Enthalpy 0.319244 Eh
Thermal correction to Gibbs Free Energy 0.259320 Eh
Sum of electronic and zero-point Energies -614.174640 Eh
Sum of electronic and thermal Energies -614.159033 Eh
Sum of electronic and thermal Enthalpies -614.158089 Eh
Sum of electronic and thermal Free Energies -614.218012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9544 -0.2664 -1.0839 13.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4608 -64.7188 -76.9887 2.6395 -8.3374 -1.1776

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