GENERAL INFO

Title: 000047663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -572.220048792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 -0.4943 0.9486 1.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8224 -74.5765 -79.1889 2.9498 2.6418 6.0884

JOB |

Energies

Energy Value Units
SCF Done: -572.220045838 Eh
Zero-point correction 0.203723 Eh
Thermal correction to Energy 0.215488 Eh
Thermal correction to Enthalpy 0.216432 Eh
Thermal correction to Gibbs Free Energy 0.163042 Eh
Sum of electronic and zero-point Energies -572.016323 Eh
Sum of electronic and thermal Energies -572.004558 Eh
Sum of electronic and thermal Enthalpies -572.003613 Eh
Sum of electronic and thermal Free Energies -572.057004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1613 0.4840 -0.9505 1.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5012 -72.2619 -81.9222 -3.2403 -1.1733 4.1682

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