GENERAL INFO

Title: 000052845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -980.981152648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0025 -1.2024 0.6202 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5167 -129.0374 -135.6998 0.3664 -0.1341 -4.6656

JOB |

Energies

Energy Value Units
SCF Done: -980.981109600 Eh
Zero-point correction 0.403295 Eh
Thermal correction to Energy 0.425553 Eh
Thermal correction to Enthalpy 0.426497 Eh
Thermal correction to Gibbs Free Energy 0.348703 Eh
Sum of electronic and zero-point Energies -980.577814 Eh
Sum of electronic and thermal Energies -980.555557 Eh
Sum of electronic and thermal Enthalpies -980.554612 Eh
Sum of electronic and thermal Free Energies -980.632407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2164 0.8384 -0.4735 2.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8418 -126.9971 -137.1614 -0.9610 -0.9220 -3.0330

Report data Creative Commons License
This HTML file Creative Commons License