GENERAL INFO

Title: 000193652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115878
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: -534.422102301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5808 0.9001 4.0723 6.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4598 -66.5619 -66.9922 9.0712 -0.9540 -1.2836

JOB |

Energies

Energy Value Units
SCF Done: -534.422064358 Eh
Zero-point correction 0.209250 Eh
Thermal correction to Energy 0.222940 Eh
Thermal correction to Enthalpy 0.223884 Eh
Thermal correction to Gibbs Free Energy 0.166869 Eh
Sum of electronic and zero-point Energies -534.212814 Eh
Sum of electronic and thermal Energies -534.199125 Eh
Sum of electronic and thermal Enthalpies -534.198180 Eh
Sum of electronic and thermal Free Energies -534.255195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7583 2.5604 2.9712 6.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1577 -68.1554 -66.4222 7.5792 -6.5964 -0.6536

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