GENERAL INFO

Title: 000289177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183592
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: -823.778202395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2306 -0.3559 0.5011 2.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9593 -107.0746 -115.8255 -7.1021 9.6342 -9.2697

JOB |

Energies

Energy Value Units
SCF Done: -823.778167468 Eh
Zero-point correction 0.276590 Eh
Thermal correction to Energy 0.293112 Eh
Thermal correction to Enthalpy 0.294056 Eh
Thermal correction to Gibbs Free Energy 0.231091 Eh
Sum of electronic and zero-point Energies -823.501578 Eh
Sum of electronic and thermal Energies -823.485055 Eh
Sum of electronic and thermal Enthalpies -823.484111 Eh
Sum of electronic and thermal Free Energies -823.547077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2211 0.5775 -0.2895 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9315 -101.2137 -121.3402 10.4901 -5.5681 -3.1924

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