GENERAL INFO

Title: 000296801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.639161701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4798 -1.8604 3.5980 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0095 -132.4817 -129.4007 8.4843 -10.5947 -1.2404

JOB |

Energies

Energy Value Units
SCF Done: -904.639125208 Eh
Zero-point correction 0.373459 Eh
Thermal correction to Energy 0.395102 Eh
Thermal correction to Enthalpy 0.396046 Eh
Thermal correction to Gibbs Free Energy 0.320899 Eh
Sum of electronic and zero-point Energies -904.265666 Eh
Sum of electronic and thermal Energies -904.244023 Eh
Sum of electronic and thermal Enthalpies -904.243079 Eh
Sum of electronic and thermal Free Energies -904.318227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4155 3.4049 -2.2352 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7248 -128.8600 -133.8751 9.6227 -7.4954 -0.7376

Report data Creative Commons License
This HTML file Creative Commons License