GENERAL INFO

Title: 000245879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
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: -956.371822059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 -0.5013 1.5080 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7079 -137.6177 -133.6667 8.9673 2.2161 -11.6720

JOB |

Energies

Energy Value Units
SCF Done: -956.371807165 Eh
Zero-point correction 0.330814 Eh
Thermal correction to Energy 0.348326 Eh
Thermal correction to Enthalpy 0.349270 Eh
Thermal correction to Gibbs Free Energy 0.285058 Eh
Sum of electronic and zero-point Energies -956.040993 Eh
Sum of electronic and thermal Energies -956.023482 Eh
Sum of electronic and thermal Enthalpies -956.022537 Eh
Sum of electronic and thermal Free Energies -956.086749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 -0.4613 -1.5023 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3387 -131.7814 -133.9559 -12.7018 5.3192 10.4295

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