GENERAL INFO

Title: 000250610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155863
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: -956.357983849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 -0.0573 4.1699 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5624 -132.1974 -124.9872 -6.6176 3.2887 6.7607

JOB |

Energies

Energy Value Units
SCF Done: -956.358029036 Eh
Zero-point correction 0.327976 Eh
Thermal correction to Energy 0.347435 Eh
Thermal correction to Enthalpy 0.348379 Eh
Thermal correction to Gibbs Free Energy 0.277156 Eh
Sum of electronic and zero-point Energies -956.030054 Eh
Sum of electronic and thermal Energies -956.010594 Eh
Sum of electronic and thermal Enthalpies -956.009650 Eh
Sum of electronic and thermal Free Energies -956.080873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1198 -1.2357 -3.9816 4.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3417 -127.4787 -130.0819 5.1170 -4.8203 7.7243

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