GENERAL INFO

Title: 000214424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.379456506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8562 -2.9472 1.3792 3.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0359 -119.5760 -128.4649 -10.0584 14.5688 5.9607

JOB |

Energies

Energy Value Units
SCF Done: -955.379498187 Eh
Zero-point correction 0.319490 Eh
Thermal correction to Energy 0.339484 Eh
Thermal correction to Enthalpy 0.340429 Eh
Thermal correction to Gibbs Free Energy 0.267560 Eh
Sum of electronic and zero-point Energies -955.060008 Eh
Sum of electronic and thermal Energies -955.040014 Eh
Sum of electronic and thermal Enthalpies -955.039070 Eh
Sum of electronic and thermal Free Energies -955.111938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4575 2.7586 -2.0737 3.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1603 -118.9916 -132.1081 6.9244 -15.2506 5.5372

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