GENERAL INFO

Title: 000054186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.15194668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 -2.8425 -0.2725 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1431 -129.3066 -154.0383 -9.1007 -9.0137 0.7426

JOB |

Energies

Energy Value Units
SCF Done: -1056.15189948 Eh
Zero-point correction 0.407593 Eh
Thermal correction to Energy 0.431110 Eh
Thermal correction to Enthalpy 0.432054 Eh
Thermal correction to Gibbs Free Energy 0.352190 Eh
Sum of electronic and zero-point Energies -1055.744306 Eh
Sum of electronic and thermal Energies -1055.720789 Eh
Sum of electronic and thermal Enthalpies -1055.719845 Eh
Sum of electronic and thermal Free Energies -1055.799710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8606 -2.2278 0.1675 2.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8781 -136.5299 -151.9393 2.4017 -10.2590 5.3910

Report data Creative Commons License
This HTML file Creative Commons License