GENERAL INFO

Title: 000224107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.941546010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8596 3.3002 0.3652 5.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0879 -111.8918 -117.2391 5.6324 0.5231 0.6705

JOB |

Energies

Energy Value Units
SCF Done: -786.941535127 Eh
Zero-point correction 0.294141 Eh
Thermal correction to Energy 0.310962 Eh
Thermal correction to Enthalpy 0.311906 Eh
Thermal correction to Gibbs Free Energy 0.249467 Eh
Sum of electronic and zero-point Energies -786.647394 Eh
Sum of electronic and thermal Energies -786.630574 Eh
Sum of electronic and thermal Enthalpies -786.629629 Eh
Sum of electronic and thermal Free Energies -786.692068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8650 -3.2672 0.5540 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7367 -111.8654 -117.1731 6.3260 -0.7417 -0.8887

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