GENERAL INFO

Title: 000039498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26239
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: -649.703002191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4906 -0.2805 -1.9180 5.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2848 -81.6167 -81.3346 0.1367 -3.2244 0.2368

JOB |

Energies

Energy Value Units
SCF Done: -649.702872090 Eh
Zero-point correction 0.256092 Eh
Thermal correction to Energy 0.267362 Eh
Thermal correction to Enthalpy 0.268306 Eh
Thermal correction to Gibbs Free Energy 0.219323 Eh
Sum of electronic and zero-point Energies -649.446780 Eh
Sum of electronic and thermal Energies -649.435510 Eh
Sum of electronic and thermal Enthalpies -649.434566 Eh
Sum of electronic and thermal Free Energies -649.483549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3392 -2.3235 0.0017 5.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3734 -81.8448 -81.6779 4.7659 -0.0087 -0.0028

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