GENERAL INFO

Title: 000297306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189054
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: -611.442245138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0951 4.5219 -0.4399 4.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9472 -80.1684 -87.0865 -12.9291 1.3443 2.7394

JOB |

Energies

Energy Value Units
SCF Done: -611.442253659 Eh
Zero-point correction 0.227913 Eh
Thermal correction to Energy 0.242173 Eh
Thermal correction to Enthalpy 0.243117 Eh
Thermal correction to Gibbs Free Energy 0.184981 Eh
Sum of electronic and zero-point Energies -611.214341 Eh
Sum of electronic and thermal Energies -611.200081 Eh
Sum of electronic and thermal Enthalpies -611.199136 Eh
Sum of electronic and thermal Free Energies -611.257272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 4.2437 1.6256 4.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5410 -80.0279 -88.1719 10.8295 4.3726 -0.9554

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