GENERAL INFO

Title: 000042476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -459.231173460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9659 -2.5522 1.0386 4.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6080 -59.5084 -60.4633 5.0642 -1.3582 -2.0246

JOB |

Energies

Energy Value Units
SCF Done: -459.231184306 Eh
Zero-point correction 0.204738 Eh
Thermal correction to Energy 0.216690 Eh
Thermal correction to Enthalpy 0.217635 Eh
Thermal correction to Gibbs Free Energy 0.165663 Eh
Sum of electronic and zero-point Energies -459.026446 Eh
Sum of electronic and thermal Energies -459.014494 Eh
Sum of electronic and thermal Enthalpies -459.013550 Eh
Sum of electronic and thermal Free Energies -459.065522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8277 -2.8422 0.7692 4.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4517 -59.7731 -60.8898 6.2967 -1.0319 -1.7795

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