GENERAL INFO

Title: 000153339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98292
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: -534.329532911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -1.4739 0.7501 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1628 -82.4230 -67.5662 -9.8000 6.9839 7.8673

JOB |

Energies

Energy Value Units
SCF Done: -534.329574157 Eh
Zero-point correction 0.207596 Eh
Thermal correction to Energy 0.220953 Eh
Thermal correction to Enthalpy 0.221897 Eh
Thermal correction to Gibbs Free Energy 0.165456 Eh
Sum of electronic and zero-point Energies -534.121979 Eh
Sum of electronic and thermal Energies -534.108621 Eh
Sum of electronic and thermal Enthalpies -534.107677 Eh
Sum of electronic and thermal Free Energies -534.164118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3019 -1.6257 0.3227 1.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4733 -85.3975 -64.5639 -11.3956 4.1289 2.7429

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