GENERAL INFO

Title: 000013049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.618479189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2264 0.2212 -1.2410 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5987 -79.5289 -76.0317 1.7904 7.0712 -3.5251

JOB |

Energies

Energy Value Units
SCF Done: -574.618483668 Eh
Zero-point correction 0.246170 Eh
Thermal correction to Energy 0.260382 Eh
Thermal correction to Enthalpy 0.261326 Eh
Thermal correction to Gibbs Free Energy 0.205465 Eh
Sum of electronic and zero-point Energies -574.372313 Eh
Sum of electronic and thermal Energies -574.358102 Eh
Sum of electronic and thermal Enthalpies -574.357157 Eh
Sum of electronic and thermal Free Energies -574.413019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1933 -0.6481 1.2004 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1749 -77.2813 -78.4271 0.1386 -6.7157 -3.7998

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