GENERAL INFO

Title: 000272555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.942319692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1173 8.7267 -0.5180 10.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5155 -132.4381 -122.4322 -22.3774 2.8367 6.2764

JOB |

Energies

Energy Value Units
SCF Done: -898.942325094 Eh
Zero-point correction 0.280011 Eh
Thermal correction to Energy 0.297572 Eh
Thermal correction to Enthalpy 0.298516 Eh
Thermal correction to Gibbs Free Energy 0.233562 Eh
Sum of electronic and zero-point Energies -898.662314 Eh
Sum of electronic and thermal Energies -898.644753 Eh
Sum of electronic and thermal Enthalpies -898.643809 Eh
Sum of electronic and thermal Free Energies -898.708763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0329 -8.7199 -1.1144 10.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9371 -131.8720 -123.3314 -22.6304 -4.7911 -6.7275

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