GENERAL INFO

Title: 000062711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44193
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: -460.442751030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9989 3.4810 0.1927 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8322 -66.1738 -63.8780 5.9608 -2.5293 1.7333

JOB |

Energies

Energy Value Units
SCF Done: -460.442760498 Eh
Zero-point correction 0.227014 Eh
Thermal correction to Energy 0.240120 Eh
Thermal correction to Enthalpy 0.241064 Eh
Thermal correction to Gibbs Free Energy 0.186905 Eh
Sum of electronic and zero-point Energies -460.215747 Eh
Sum of electronic and thermal Energies -460.202641 Eh
Sum of electronic and thermal Enthalpies -460.201697 Eh
Sum of electronic and thermal Free Energies -460.255856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9972 3.4860 0.0668 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6523 -66.3218 -64.1802 5.8166 -2.4673 1.9225

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