GENERAL INFO

Title: 000095253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -725.686322956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 0.6527 -4.0417 4.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6454 -93.2985 -94.4530 -0.3993 5.4453 13.1841

JOB |

Energies

Energy Value Units
SCF Done: -725.686346556 Eh
Zero-point correction 0.249152 Eh
Thermal correction to Energy 0.264244 Eh
Thermal correction to Enthalpy 0.265188 Eh
Thermal correction to Gibbs Free Energy 0.204730 Eh
Sum of electronic and zero-point Energies -725.437194 Eh
Sum of electronic and thermal Energies -725.422103 Eh
Sum of electronic and thermal Enthalpies -725.421158 Eh
Sum of electronic and thermal Free Energies -725.481616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.2756 4.1118 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5002 -89.9200 -98.1592 -0.6268 0.3577 13.3606

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