GENERAL INFO

Title: 000013674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9846
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: -574.572340420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 -1.6622 2.3525 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7737 -76.8744 -80.6177 -9.0483 8.7102 1.7569

JOB |

Energies

Energy Value Units
SCF Done: -574.572296050 Eh
Zero-point correction 0.247304 Eh
Thermal correction to Energy 0.259961 Eh
Thermal correction to Enthalpy 0.260905 Eh
Thermal correction to Gibbs Free Energy 0.207185 Eh
Sum of electronic and zero-point Energies -574.324992 Eh
Sum of electronic and thermal Energies -574.312335 Eh
Sum of electronic and thermal Enthalpies -574.311391 Eh
Sum of electronic and thermal Free Energies -574.365111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4456 1.8814 -2.2274 3.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3648 -77.6822 -80.4844 9.8542 -7.8780 2.4099

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