GENERAL INFO

Title: 000069343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 1
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: -460.488828146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0012 0.0017 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5770 -64.6199 -63.1380 0.0018 2.7473 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -460.488817698 Eh
Zero-point correction 0.229074 Eh
Thermal correction to Energy 0.242056 Eh
Thermal correction to Enthalpy 0.243000 Eh
Thermal correction to Gibbs Free Energy 0.187960 Eh
Sum of electronic and zero-point Energies -460.259743 Eh
Sum of electronic and thermal Energies -460.246762 Eh
Sum of electronic and thermal Enthalpies -460.245818 Eh
Sum of electronic and thermal Free Energies -460.300858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -4.0012 -0.0001 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6786 -65.1394 -63.0365 0.0012 2.8820 0.0011

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