GENERAL INFO

Title: 000000408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5093
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: -572.246088842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9744 4.2001 2.8594 5.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4429 -77.3415 -74.9654 2.9574 -0.5804 -3.1305

JOB |

Energies

Energy Value Units
SCF Done: -572.246120592 Eh
Zero-point correction 0.203642 Eh
Thermal correction to Energy 0.215218 Eh
Thermal correction to Enthalpy 0.216162 Eh
Thermal correction to Gibbs Free Energy 0.164895 Eh
Sum of electronic and zero-point Energies -572.042479 Eh
Sum of electronic and thermal Energies -572.030902 Eh
Sum of electronic and thermal Enthalpies -572.029958 Eh
Sum of electronic and thermal Free Energies -572.081226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0169 3.4779 3.6694 5.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0092 -75.8985 -76.6517 2.6898 -0.1443 -3.4593

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