GENERAL INFO

Title: 000267158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
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: -956.421639400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 -4.4547 -0.3183 4.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0803 -124.1808 -139.1954 -6.3656 0.6072 -2.0445

JOB |

Energies

Energy Value Units
SCF Done: -956.421606855 Eh
Zero-point correction 0.331196 Eh
Thermal correction to Energy 0.349544 Eh
Thermal correction to Enthalpy 0.350489 Eh
Thermal correction to Gibbs Free Energy 0.282897 Eh
Sum of electronic and zero-point Energies -956.090411 Eh
Sum of electronic and thermal Energies -956.072062 Eh
Sum of electronic and thermal Enthalpies -956.071118 Eh
Sum of electronic and thermal Free Energies -956.138709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 4.4483 -0.4727 4.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8399 -124.4814 -139.2688 -6.0250 -0.4942 1.3125

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