GENERAL INFO

Title: 000230284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.416671426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4276 5.9893 -0.6654 6.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9290 -78.5569 -84.8009 3.0832 -3.8783 -0.3457

JOB |

Energies

Energy Value Units
SCF Done: -611.416628176 Eh
Zero-point correction 0.231004 Eh
Thermal correction to Energy 0.243658 Eh
Thermal correction to Enthalpy 0.244602 Eh
Thermal correction to Gibbs Free Energy 0.192287 Eh
Sum of electronic and zero-point Energies -611.185624 Eh
Sum of electronic and thermal Energies -611.172970 Eh
Sum of electronic and thermal Enthalpies -611.172026 Eh
Sum of electronic and thermal Free Energies -611.224341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 6.0983 0.7103 6.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6655 -78.0988 -85.0069 3.5872 -1.9525 1.2656

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