GENERAL INFO

Title: 000233909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.196662568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 3.7209 -2.1831 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1374 -126.8610 -130.1508 -14.6921 17.7937 12.2388

JOB |

Energies

Energy Value Units
SCF Done: -954.196661042 Eh
Zero-point correction 0.296724 Eh
Thermal correction to Energy 0.316064 Eh
Thermal correction to Enthalpy 0.317008 Eh
Thermal correction to Gibbs Free Energy 0.244253 Eh
Sum of electronic and zero-point Energies -953.899937 Eh
Sum of electronic and thermal Energies -953.880598 Eh
Sum of electronic and thermal Enthalpies -953.879653 Eh
Sum of electronic and thermal Free Energies -953.952408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2909 3.9107 1.5981 4.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8193 -127.2009 -127.8387 15.1797 17.2025 -11.2537

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