GENERAL INFO

Title: 000257034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162126
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: -940.370876920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 0.4102 3.1358 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0010 -134.4452 -124.4513 2.2801 2.2513 -2.4404

JOB |

Energies

Energy Value Units
SCF Done: -940.370961238 Eh
Zero-point correction 0.340531 Eh
Thermal correction to Energy 0.359982 Eh
Thermal correction to Enthalpy 0.360927 Eh
Thermal correction to Gibbs Free Energy 0.289117 Eh
Sum of electronic and zero-point Energies -940.030430 Eh
Sum of electronic and thermal Energies -940.010979 Eh
Sum of electronic and thermal Enthalpies -940.010035 Eh
Sum of electronic and thermal Free Energies -940.081844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 -0.4173 3.1329 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5508 -133.6191 -124.6410 3.5171 -2.5847 2.1511

Report data Creative Commons License
This HTML file Creative Commons License