GENERAL INFO

Title: 000267823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -878.998018266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3042 -2.2260 -1.5335 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1039 -110.1190 -127.5508 -15.8771 -9.6260 4.7074

JOB |

Energies

Energy Value Units
SCF Done: -878.998044708 Eh
Zero-point correction 0.291691 Eh
Thermal correction to Energy 0.309675 Eh
Thermal correction to Enthalpy 0.310620 Eh
Thermal correction to Gibbs Free Energy 0.243824 Eh
Sum of electronic and zero-point Energies -878.706354 Eh
Sum of electronic and thermal Energies -878.688369 Eh
Sum of electronic and thermal Enthalpies -878.687425 Eh
Sum of electronic and thermal Free Energies -878.754221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 2.5310 0.9866 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3580 -109.7360 -128.7147 17.7509 5.6991 0.3378

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