GENERAL INFO

Title: 000070530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.404178035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 0.9722 0.6158 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4728 -67.1176 -82.5021 3.6705 -2.6001 -0.7712

JOB |

Energies

Energy Value Units
SCF Done: -573.404183521 Eh
Zero-point correction 0.227069 Eh
Thermal correction to Energy 0.238487 Eh
Thermal correction to Enthalpy 0.239431 Eh
Thermal correction to Gibbs Free Energy 0.190075 Eh
Sum of electronic and zero-point Energies -573.177115 Eh
Sum of electronic and thermal Energies -573.165696 Eh
Sum of electronic and thermal Enthalpies -573.164752 Eh
Sum of electronic and thermal Free Energies -573.214108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 0.9336 -0.6737 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5034 -67.1867 -82.5592 -3.9482 -2.2352 -0.1797

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