GENERAL INFO

Title: 000205509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124714
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: -788.097826941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6254 -2.5131 0.3619 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3965 -119.4069 -110.6147 5.0455 -1.6576 6.9575

JOB |

Energies

Energy Value Units
SCF Done: -788.097687308 Eh
Zero-point correction 0.318263 Eh
Thermal correction to Energy 0.334650 Eh
Thermal correction to Enthalpy 0.335594 Eh
Thermal correction to Gibbs Free Energy 0.273928 Eh
Sum of electronic and zero-point Energies -787.779424 Eh
Sum of electronic and thermal Energies -787.763037 Eh
Sum of electronic and thermal Enthalpies -787.762093 Eh
Sum of electronic and thermal Free Energies -787.823759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8475 -2.4563 0.2907 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2819 -118.3522 -110.2260 5.7038 -2.0806 6.4756

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