GENERAL INFO

Title: 000237985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144037
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: -918.358817004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 5.1274 -1.9760 5.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0672 -139.7865 -123.3499 -0.0730 6.1983 -3.9479

JOB |

Energies

Energy Value Units
SCF Done: -918.358818749 Eh
Zero-point correction 0.320963 Eh
Thermal correction to Energy 0.340971 Eh
Thermal correction to Enthalpy 0.341916 Eh
Thermal correction to Gibbs Free Energy 0.270618 Eh
Sum of electronic and zero-point Energies -918.037856 Eh
Sum of electronic and thermal Energies -918.017847 Eh
Sum of electronic and thermal Enthalpies -918.016903 Eh
Sum of electronic and thermal Free Energies -918.088201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6953 -5.2739 0.2936 5.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0088 -131.5190 -129.2539 -8.3233 -3.6219 9.2360

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