GENERAL INFO

Title: 000280697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO
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: -905.865623754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6277 0.3077 -0.4052 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5992 -127.7834 -127.3674 4.2173 2.7829 -0.5076

JOB |

Energies

Energy Value Units
SCF Done: -905.865609388 Eh
Zero-point correction 0.397784 Eh
Thermal correction to Energy 0.417817 Eh
Thermal correction to Enthalpy 0.418761 Eh
Thermal correction to Gibbs Free Energy 0.348965 Eh
Sum of electronic and zero-point Energies -905.467826 Eh
Sum of electronic and thermal Energies -905.447793 Eh
Sum of electronic and thermal Enthalpies -905.446849 Eh
Sum of electronic and thermal Free Energies -905.516644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6258 -0.3552 -0.3717 1.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3509 -127.4753 -127.1451 4.6877 -2.8600 0.2451

Report data Creative Commons License
This HTML file Creative Commons License