GENERAL INFO

Title: 000223290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.731107369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9852 -0.1910 -1.5035 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8525 -105.9567 -117.6145 0.6052 6.5638 0.6508

JOB |

Energies

Energy Value Units
SCF Done: -897.731107972 Eh
Zero-point correction 0.259439 Eh
Thermal correction to Energy 0.275552 Eh
Thermal correction to Enthalpy 0.276496 Eh
Thermal correction to Gibbs Free Energy 0.213943 Eh
Sum of electronic and zero-point Energies -897.471669 Eh
Sum of electronic and thermal Energies -897.455556 Eh
Sum of electronic and thermal Enthalpies -897.454612 Eh
Sum of electronic and thermal Free Energies -897.517165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0112 0.2434 -1.4444 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7477 -106.2470 -117.3326 -2.6723 6.1420 1.5398

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