GENERAL INFO

Title: 000273802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170331
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: -788.129912233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1755 -0.4336 2.1296 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3089 -100.8119 -118.1285 -19.8149 -5.7411 -3.2294

JOB |

Energies

Energy Value Units
SCF Done: -788.129922512 Eh
Zero-point correction 0.316013 Eh
Thermal correction to Energy 0.333628 Eh
Thermal correction to Enthalpy 0.334572 Eh
Thermal correction to Gibbs Free Energy 0.269664 Eh
Sum of electronic and zero-point Energies -787.813910 Eh
Sum of electronic and thermal Energies -787.796294 Eh
Sum of electronic and thermal Enthalpies -787.795350 Eh
Sum of electronic and thermal Free Energies -787.860258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2125 0.6384 2.0019 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8135 -108.8414 -116.6511 -19.7773 -1.8089 -5.7649

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