GENERAL INFO

Title: 000027949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18184
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: -459.272983669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1565 0.0197 0.0013 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5786 -53.1501 -60.6813 -0.0748 -0.0008 -0.3042

JOB |

Energies

Energy Value Units
SCF Done: -459.272983875 Eh
Zero-point correction 0.209035 Eh
Thermal correction to Energy 0.219698 Eh
Thermal correction to Enthalpy 0.220642 Eh
Thermal correction to Gibbs Free Energy 0.173283 Eh
Sum of electronic and zero-point Energies -459.063949 Eh
Sum of electronic and thermal Energies -459.053286 Eh
Sum of electronic and thermal Enthalpies -459.052341 Eh
Sum of electronic and thermal Free Energies -459.099701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 4.1565 0.0002 4.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1532 -69.8622 -60.6781 0.0652 0.3421 0.0029

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