GENERAL INFO

Title: 000295637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.696579885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3205 3.7257 -1.4944 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4451 -85.4298 -101.4206 10.4279 -5.0784 -0.8434

JOB |

Energies

Energy Value Units
SCF Done: -725.696569212 Eh
Zero-point correction 0.252436 Eh
Thermal correction to Energy 0.265559 Eh
Thermal correction to Enthalpy 0.266503 Eh
Thermal correction to Gibbs Free Energy 0.212764 Eh
Sum of electronic and zero-point Energies -725.444134 Eh
Sum of electronic and thermal Energies -725.431010 Eh
Sum of electronic and thermal Enthalpies -725.430066 Eh
Sum of electronic and thermal Free Energies -725.483806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3250 -3.7428 1.4436 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0585 -85.3962 -101.4424 -10.1262 4.8092 -0.6261

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