GENERAL INFO

Title: 000295035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.377399532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -4.2501 0.8534 4.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4581 -117.5714 -137.5077 -3.7243 0.9622 -3.8626

JOB |

Energies

Energy Value Units
SCF Done: -918.377332615 Eh
Zero-point correction 0.321484 Eh
Thermal correction to Energy 0.341333 Eh
Thermal correction to Enthalpy 0.342278 Eh
Thermal correction to Gibbs Free Energy 0.267882 Eh
Sum of electronic and zero-point Energies -918.055849 Eh
Sum of electronic and thermal Energies -918.035999 Eh
Sum of electronic and thermal Enthalpies -918.035055 Eh
Sum of electronic and thermal Free Energies -918.109450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0652 4.3339 0.0717 4.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5148 -116.7623 -138.2329 -3.3606 -0.0869 -0.0348

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