GENERAL INFO

Title: 000099594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -649.729497830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1214 0.2538 0.8349 1.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5550 -79.1240 -80.1478 8.2434 -6.1780 2.8127

JOB |

Energies

Energy Value Units
SCF Done: -649.729496409 Eh
Zero-point correction 0.249615 Eh
Thermal correction to Energy 0.264967 Eh
Thermal correction to Enthalpy 0.265911 Eh
Thermal correction to Gibbs Free Energy 0.204131 Eh
Sum of electronic and zero-point Energies -649.479882 Eh
Sum of electronic and thermal Energies -649.464529 Eh
Sum of electronic and thermal Enthalpies -649.463585 Eh
Sum of electronic and thermal Free Energies -649.525365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 0.2778 0.8795 1.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4120 -79.1417 -81.1597 7.6793 -6.3564 3.2419

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