GENERAL INFO

Title: 000043641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 2
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: -534.304723362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 2.3782 -1.1560 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4431 -78.1333 -63.1260 -19.6439 -2.9461 -0.6825

JOB |

Energies

Energy Value Units
SCF Done: -534.304623075 Eh
Zero-point correction 0.207640 Eh
Thermal correction to Energy 0.220249 Eh
Thermal correction to Enthalpy 0.221193 Eh
Thermal correction to Gibbs Free Energy 0.167039 Eh
Sum of electronic and zero-point Energies -534.096983 Eh
Sum of electronic and thermal Energies -534.084374 Eh
Sum of electronic and thermal Enthalpies -534.083430 Eh
Sum of electronic and thermal Free Energies -534.137584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1716 1.8421 1.7281 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6191 -71.3568 -64.1142 18.3699 2.8895 -2.9258

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