GENERAL INFO

Title: 000271819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.120490130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8652 1.3759 -1.8695 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0064 -109.1196 -113.8068 10.0699 0.9891 -0.3796

JOB |

Energies

Energy Value Units
SCF Done: -788.120491159 Eh
Zero-point correction 0.315586 Eh
Thermal correction to Energy 0.333242 Eh
Thermal correction to Enthalpy 0.334186 Eh
Thermal correction to Gibbs Free Energy 0.267834 Eh
Sum of electronic and zero-point Energies -787.804905 Eh
Sum of electronic and thermal Energies -787.787250 Eh
Sum of electronic and thermal Enthalpies -787.786305 Eh
Sum of electronic and thermal Free Energies -787.852657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8702 -1.9637 1.2216 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4993 -111.2317 -113.8384 -7.2255 2.2481 -1.7527

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