GENERAL INFO

Title: 000207821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -610.299718943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5105 3.6895 -1.9979 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0169 -77.0223 -86.8646 6.3965 -5.7308 1.9813

JOB |

Energies

Energy Value Units
SCF Done: -610.299711315 Eh
Zero-point correction 0.209294 Eh
Thermal correction to Energy 0.221687 Eh
Thermal correction to Enthalpy 0.222632 Eh
Thermal correction to Gibbs Free Energy 0.170099 Eh
Sum of electronic and zero-point Energies -610.090418 Eh
Sum of electronic and thermal Energies -610.078024 Eh
Sum of electronic and thermal Enthalpies -610.077080 Eh
Sum of electronic and thermal Free Energies -610.129612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5887 3.7020 1.9124 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1062 -77.1401 -87.1653 -5.8053 -4.8307 -2.4074

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