GENERAL INFO

Title: 000191016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 3
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: -1206.04942334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6082 -2.8593 -2.4269 4.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1846 -163.0540 -158.2317 2.9613 16.7279 -1.4271

JOB |

Energies

Energy Value Units
SCF Done: -1206.04940100 Eh
Zero-point correction 0.387837 Eh
Thermal correction to Energy 0.410968 Eh
Thermal correction to Enthalpy 0.411912 Eh
Thermal correction to Gibbs Free Energy 0.331464 Eh
Sum of electronic and zero-point Energies -1205.661564 Eh
Sum of electronic and thermal Energies -1205.638433 Eh
Sum of electronic and thermal Enthalpies -1205.637489 Eh
Sum of electronic and thermal Free Energies -1205.717937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6290 4.1127 -1.1396 4.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3200 -166.8481 -159.7133 -12.4208 -7.5586 1.0440

Report data Creative Commons License
This HTML file Creative Commons License