GENERAL INFO

Title: 000184778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 2
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: -954.176305580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5572 -0.4039 -0.1231 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0779 -118.1890 -130.2193 0.5850 -0.8779 1.1522

JOB |

Energies

Energy Value Units
SCF Done: -954.176291373 Eh
Zero-point correction 0.299898 Eh
Thermal correction to Energy 0.316956 Eh
Thermal correction to Enthalpy 0.317900 Eh
Thermal correction to Gibbs Free Energy 0.256287 Eh
Sum of electronic and zero-point Energies -953.876393 Eh
Sum of electronic and thermal Energies -953.859336 Eh
Sum of electronic and thermal Enthalpies -953.858391 Eh
Sum of electronic and thermal Free Energies -953.920005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5449 -0.4429 0.1410 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9494 -117.1511 -130.1680 2.4716 -0.1114 1.5796

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