GENERAL INFO

Title: 000069270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42444
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: -460.488045011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 2.7372 1.1894 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4881 -65.1449 -64.0856 -8.2040 0.7344 -3.4163

JOB |

Energies

Energy Value Units
SCF Done: -460.488045624 Eh
Zero-point correction 0.229073 Eh
Thermal correction to Energy 0.241992 Eh
Thermal correction to Enthalpy 0.242936 Eh
Thermal correction to Gibbs Free Energy 0.188995 Eh
Sum of electronic and zero-point Energies -460.258972 Eh
Sum of electronic and thermal Energies -460.246054 Eh
Sum of electronic and thermal Enthalpies -460.245110 Eh
Sum of electronic and thermal Free Energies -460.299050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5088 -2.7356 1.1769 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6293 -65.5190 -64.1083 -8.5108 -0.6671 3.5101

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