GENERAL INFO

Title: 000247723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.660034621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 -0.8803 0.1755 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7300 -96.8982 -113.1703 -0.2148 5.1800 -6.3592

JOB |

Energies

Energy Value Units
SCF Done: -785.660017469 Eh
Zero-point correction 0.268733 Eh
Thermal correction to Energy 0.285517 Eh
Thermal correction to Enthalpy 0.286461 Eh
Thermal correction to Gibbs Free Energy 0.222134 Eh
Sum of electronic and zero-point Energies -785.391284 Eh
Sum of electronic and thermal Energies -785.374501 Eh
Sum of electronic and thermal Enthalpies -785.373557 Eh
Sum of electronic and thermal Free Energies -785.437884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4059 -0.8265 0.0238 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5089 -94.5486 -115.5563 1.3737 4.3036 1.4953

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