GENERAL INFO

Title: 000291342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181943
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: -918.340587720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7093 -5.0224 -0.8068 8.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3485 -137.2368 -133.9164 18.2451 1.1301 4.7086

JOB |

Energies

Energy Value Units
SCF Done: -918.340593159 Eh
Zero-point correction 0.321639 Eh
Thermal correction to Energy 0.341188 Eh
Thermal correction to Enthalpy 0.342132 Eh
Thermal correction to Gibbs Free Energy 0.272043 Eh
Sum of electronic and zero-point Energies -918.018954 Eh
Sum of electronic and thermal Energies -917.999405 Eh
Sum of electronic and thermal Enthalpies -917.998461 Eh
Sum of electronic and thermal Free Energies -918.068550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6155 -5.1935 -0.3835 8.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6802 -135.6609 -136.1358 -17.7287 -2.1799 -5.4888

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