GENERAL INFO

Title: 000288940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.789089044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3655 1.0519 -1.7416 2.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1626 -136.8212 -138.2811 12.1089 -12.3025 9.5573

JOB |

Energies

Energy Value Units
SCF Done: -979.789029670 Eh
Zero-point correction 0.383111 Eh
Thermal correction to Energy 0.403793 Eh
Thermal correction to Enthalpy 0.404737 Eh
Thermal correction to Gibbs Free Energy 0.332440 Eh
Sum of electronic and zero-point Energies -979.405918 Eh
Sum of electronic and thermal Energies -979.385237 Eh
Sum of electronic and thermal Enthalpies -979.384293 Eh
Sum of electronic and thermal Free Energies -979.456590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1122 -1.3223 -1.7377 2.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3382 -130.1648 -139.5603 11.6345 14.7781 -6.3197

Report data Creative Commons License
This HTML file Creative Commons License