GENERAL INFO

Title: 000028173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.440046250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4566 1.5805 -0.1471 2.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3284 -117.1167 -119.6081 1.4504 -1.2858 3.8928

JOB |

Energies

Energy Value Units
SCF Done: -864.440075522 Eh
Zero-point correction 0.340563 Eh
Thermal correction to Energy 0.359199 Eh
Thermal correction to Enthalpy 0.360144 Eh
Thermal correction to Gibbs Free Energy 0.293154 Eh
Sum of electronic and zero-point Energies -864.099512 Eh
Sum of electronic and thermal Energies -864.080876 Eh
Sum of electronic and thermal Enthalpies -864.079932 Eh
Sum of electronic and thermal Free Energies -864.146921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5157 1.4775 0.1983 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4789 -118.6455 -118.6216 1.0802 -0.6138 4.1595

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