GENERAL INFO

Title: 000212368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125418
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: -954.241800810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 1.9426 2.4862 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8763 -112.0886 -131.5006 19.3110 14.8144 -2.6549

JOB |

Energies

Energy Value Units
SCF Done: -954.241826747 Eh
Zero-point correction 0.297824 Eh
Thermal correction to Energy 0.317013 Eh
Thermal correction to Enthalpy 0.317957 Eh
Thermal correction to Gibbs Free Energy 0.246917 Eh
Sum of electronic and zero-point Energies -953.944003 Eh
Sum of electronic and thermal Energies -953.924814 Eh
Sum of electronic and thermal Enthalpies -953.923870 Eh
Sum of electronic and thermal Free Energies -953.994910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 2.2095 -2.3580 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6877 -120.2375 -130.2974 -18.1321 13.7326 5.5566

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