GENERAL INFO

Title: 000021567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14241
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: -459.206460847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7972 -2.1281 -2.4637 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5895 -59.0571 -62.1471 4.9268 7.4021 -0.4892

JOB |

Energies

Energy Value Units
SCF Done: -459.206574675 Eh
Zero-point correction 0.207602 Eh
Thermal correction to Energy 0.218082 Eh
Thermal correction to Enthalpy 0.219026 Eh
Thermal correction to Gibbs Free Energy 0.171205 Eh
Sum of electronic and zero-point Energies -458.998973 Eh
Sum of electronic and thermal Energies -458.988493 Eh
Sum of electronic and thermal Enthalpies -458.987549 Eh
Sum of electronic and thermal Free Energies -459.035370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6893 2.8303 1.8426 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4258 -61.1705 -60.4890 -7.6793 -5.2786 -0.8203

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