GENERAL INFO

Title: 000184216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -904.648902491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2377 -1.4780 2.5846 4.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8313 -128.5586 -140.3334 -9.6185 4.2855 17.8444

JOB |

Energies

Energy Value Units
SCF Done: -904.648689182 Eh
Zero-point correction 0.374207 Eh
Thermal correction to Energy 0.395511 Eh
Thermal correction to Enthalpy 0.396455 Eh
Thermal correction to Gibbs Free Energy 0.320417 Eh
Sum of electronic and zero-point Energies -904.274482 Eh
Sum of electronic and thermal Energies -904.253179 Eh
Sum of electronic and thermal Enthalpies -904.252234 Eh
Sum of electronic and thermal Free Energies -904.328273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9830 2.0374 -2.5092 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6382 -130.6336 -143.7382 10.7443 -2.4293 16.6509

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