GENERAL INFO

Title: 000293483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190536
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: -611.447604667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -2.0157 0.3638 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5367 -80.8366 -86.3544 -4.1193 3.2760 0.5883

JOB |

Energies

Energy Value Units
SCF Done: -611.447642592 Eh
Zero-point correction 0.230358 Eh
Thermal correction to Energy 0.243532 Eh
Thermal correction to Enthalpy 0.244476 Eh
Thermal correction to Gibbs Free Energy 0.188657 Eh
Sum of electronic and zero-point Energies -611.217285 Eh
Sum of electronic and thermal Energies -611.204111 Eh
Sum of electronic and thermal Enthalpies -611.203167 Eh
Sum of electronic and thermal Free Energies -611.258986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 -2.0386 0.1935 2.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5865 -81.4340 -85.7012 5.1786 1.8837 -1.8631

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