GENERAL INFO

Title: 000290998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.325501637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 -3.2483 -0.3448 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2343 -129.0037 -131.3569 -7.0601 -1.6146 3.2986

JOB |

Energies

Energy Value Units
SCF Done: -940.325475106 Eh
Zero-point correction 0.336555 Eh
Thermal correction to Energy 0.356335 Eh
Thermal correction to Enthalpy 0.357279 Eh
Thermal correction to Gibbs Free Energy 0.286425 Eh
Sum of electronic and zero-point Energies -939.988920 Eh
Sum of electronic and thermal Energies -939.969140 Eh
Sum of electronic and thermal Enthalpies -939.968196 Eh
Sum of electronic and thermal Free Energies -940.039050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 3.2171 0.2575 3.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9050 -128.7418 -132.4145 -6.4205 -0.3223 -2.5936

Report data Creative Commons License
This HTML file Creative Commons License