GENERAL INFO

Title: 000116466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 1
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: -903.491921146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 2.9487 1.0898 3.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2412 -121.9256 -135.0293 7.1750 5.6676 2.9792

JOB |

Energies

Energy Value Units
SCF Done: -903.492005860 Eh
Zero-point correction 0.354862 Eh
Thermal correction to Energy 0.374947 Eh
Thermal correction to Enthalpy 0.375891 Eh
Thermal correction to Gibbs Free Energy 0.304937 Eh
Sum of electronic and zero-point Energies -903.137144 Eh
Sum of electronic and thermal Energies -903.117059 Eh
Sum of electronic and thermal Enthalpies -903.116115 Eh
Sum of electronic and thermal Free Energies -903.187069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 -2.9841 -0.9035 3.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7475 -120.6345 -136.1716 -7.4049 -3.3024 1.1744

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