GENERAL INFO

Title: 000045126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 29 N 1 O 2
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: -1287.86725104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 -2.1520 -0.8506 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2783 -161.0555 -177.3037 -5.6005 2.6133 2.2107

JOB |

Energies

Energy Value Units
SCF Done: -1287.86723578 Eh
Zero-point correction 0.494515 Eh
Thermal correction to Energy 0.522221 Eh
Thermal correction to Enthalpy 0.523165 Eh
Thermal correction to Gibbs Free Energy 0.432387 Eh
Sum of electronic and zero-point Energies -1287.372720 Eh
Sum of electronic and thermal Energies -1287.345015 Eh
Sum of electronic and thermal Enthalpies -1287.344071 Eh
Sum of electronic and thermal Free Energies -1287.434849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8877 -1.4862 0.8600 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6169 -166.1979 -177.6457 6.5845 0.9735 -3.1681

Report data Creative Commons License
This HTML file Creative Commons License