GENERAL INFO

Title: 000031447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20200
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: -573.464609003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1195 1.6992 -1.0609 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1738 -74.0152 -80.9907 -12.6909 1.4194 1.3403

JOB |

Energies

Energy Value Units
SCF Done: -573.464618304 Eh
Zero-point correction 0.224858 Eh
Thermal correction to Energy 0.238042 Eh
Thermal correction to Enthalpy 0.238986 Eh
Thermal correction to Gibbs Free Energy 0.183401 Eh
Sum of electronic and zero-point Energies -573.239761 Eh
Sum of electronic and thermal Energies -573.226576 Eh
Sum of electronic and thermal Enthalpies -573.225632 Eh
Sum of electronic and thermal Free Energies -573.281217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1039 -1.9387 -0.6184 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0303 -75.3192 -79.9059 -13.0236 1.8004 -2.7344

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