GENERAL INFO

Title: 000158830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96819
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: -534.381435428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7850 3.7234 2.4841 4.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6552 -67.9628 -67.8241 -4.8647 -7.0560 -1.3973

JOB |

Energies

Energy Value Units
SCF Done: -534.381447332 Eh
Zero-point correction 0.207695 Eh
Thermal correction to Energy 0.221776 Eh
Thermal correction to Enthalpy 0.222721 Eh
Thermal correction to Gibbs Free Energy 0.164172 Eh
Sum of electronic and zero-point Energies -534.173753 Eh
Sum of electronic and thermal Energies -534.159671 Eh
Sum of electronic and thermal Enthalpies -534.158727 Eh
Sum of electronic and thermal Free Energies -534.217275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7658 3.7854 2.3949 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6686 -68.1640 -67.8267 -4.8646 -7.1046 -1.5736

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