GENERAL INFO

Title: 000050846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32665
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: -574.578444250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3179 -1.4310 1.5159 2.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7994 -75.2224 -80.0951 -3.5095 8.0898 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -574.578448291 Eh
Zero-point correction 0.244959 Eh
Thermal correction to Energy 0.260016 Eh
Thermal correction to Enthalpy 0.260960 Eh
Thermal correction to Gibbs Free Energy 0.200545 Eh
Sum of electronic and zero-point Energies -574.333489 Eh
Sum of electronic and thermal Energies -574.318432 Eh
Sum of electronic and thermal Enthalpies -574.317488 Eh
Sum of electronic and thermal Free Energies -574.377903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3542 1.4276 1.4868 2.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8367 -75.2778 -80.7271 -3.2243 -7.3744 -0.3228

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