GENERAL INFO

Title: 000044912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.640054406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5384 -1.6731 0.9755 13.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
8.3661 -112.0975 -96.6069 -6.3804 14.7202 -8.0901

JOB |

Energies

Energy Value Units
SCF Done: -863.639997785 Eh
Zero-point correction 0.331576 Eh
Thermal correction to Energy 0.351075 Eh
Thermal correction to Enthalpy 0.352019 Eh
Thermal correction to Gibbs Free Energy 0.281861 Eh
Sum of electronic and zero-point Energies -863.308422 Eh
Sum of electronic and thermal Energies -863.288923 Eh
Sum of electronic and thermal Enthalpies -863.287979 Eh
Sum of electronic and thermal Free Energies -863.358137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8981 -0.4284 0.0682 12.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
5.6857 -94.3560 -115.9440 10.5583 -0.1640 -0.1523

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