GENERAL INFO

Title: 000091629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -496.282906135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 2.6750 1.8194 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4586 -74.3841 -57.8736 -9.3447 1.8505 -2.6952

JOB |

Energies

Energy Value Units
SCF Done: -496.282840990 Eh
Zero-point correction 0.202565 Eh
Thermal correction to Energy 0.215206 Eh
Thermal correction to Enthalpy 0.216150 Eh
Thermal correction to Gibbs Free Energy 0.161693 Eh
Sum of electronic and zero-point Energies -496.080276 Eh
Sum of electronic and thermal Energies -496.067635 Eh
Sum of electronic and thermal Enthalpies -496.066691 Eh
Sum of electronic and thermal Free Energies -496.121148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 -2.3843 -2.2019 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9911 -73.0208 -59.2365 10.0311 -0.4745 -4.7535

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