GENERAL INFO

Title: 000124880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90541
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: -534.303460291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 4.2805 -2.6423 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6797 -81.9521 -66.9429 -4.4048 4.1190 -3.0850

JOB |

Energies

Energy Value Units
SCF Done: -534.303433366 Eh
Zero-point correction 0.207955 Eh
Thermal correction to Energy 0.221358 Eh
Thermal correction to Enthalpy 0.222302 Eh
Thermal correction to Gibbs Free Energy 0.166199 Eh
Sum of electronic and zero-point Energies -534.095478 Eh
Sum of electronic and thermal Energies -534.082075 Eh
Sum of electronic and thermal Enthalpies -534.081131 Eh
Sum of electronic and thermal Free Energies -534.137234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4949 -3.3073 3.7610 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3929 -81.6007 -65.9875 4.9627 -5.9058 0.9576

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