GENERAL INFO

Title: 000141885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 1
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: -917.158831975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9628 2.2941 -2.4503 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2199 -115.8302 -125.3477 -10.0567 -3.4488 1.6595

JOB |

Energies

Energy Value Units
SCF Done: -917.158864357 Eh
Zero-point correction 0.300671 Eh
Thermal correction to Energy 0.318774 Eh
Thermal correction to Enthalpy 0.319718 Eh
Thermal correction to Gibbs Free Energy 0.252450 Eh
Sum of electronic and zero-point Energies -916.858194 Eh
Sum of electronic and thermal Energies -916.840091 Eh
Sum of electronic and thermal Enthalpies -916.839147 Eh
Sum of electronic and thermal Free Energies -916.906415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 3.1681 -2.2093 3.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9285 -128.3245 -126.2103 -5.7799 -1.9945 -1.7644

Report data Creative Commons License
This HTML file Creative Commons License