GENERAL INFO

Title: 000292247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.784767096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 7.9889 -1.2796 8.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8489 -141.2026 -111.5408 0.0001 -0.0011 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -823.784753581 Eh
Zero-point correction 0.277295 Eh
Thermal correction to Energy 0.293917 Eh
Thermal correction to Enthalpy 0.294861 Eh
Thermal correction to Gibbs Free Energy 0.231687 Eh
Sum of electronic and zero-point Energies -823.507458 Eh
Sum of electronic and thermal Energies -823.490837 Eh
Sum of electronic and thermal Enthalpies -823.489893 Eh
Sum of electronic and thermal Free Energies -823.553066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.9351 1.5773 8.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8481 -137.7650 -115.3434 -0.0002 -0.0001 10.2195

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