GENERAL INFO

Title: 000263319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167741
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: -918.264121915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 4.8769 2.5333 6.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6377 -138.3705 -129.3894 14.9837 -15.7619 -3.5479

JOB |

Energies

Energy Value Units
SCF Done: -918.264103902 Eh
Zero-point correction 0.318133 Eh
Thermal correction to Energy 0.338873 Eh
Thermal correction to Enthalpy 0.339817 Eh
Thermal correction to Gibbs Free Energy 0.266451 Eh
Sum of electronic and zero-point Energies -917.945971 Eh
Sum of electronic and thermal Energies -917.925231 Eh
Sum of electronic and thermal Enthalpies -917.924287 Eh
Sum of electronic and thermal Free Energies -917.997653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4824 5.2394 -2.0987 6.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5346 -140.8000 -130.9448 -14.4239 -16.6084 1.4583

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