GENERAL INFO

Title: 000273799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170338
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: -956.397529225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6452 1.4880 0.5819 3.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0113 -131.5865 -120.0524 9.5941 -3.8518 1.3079

JOB |

Energies

Energy Value Units
SCF Done: -956.397513969 Eh
Zero-point correction 0.328085 Eh
Thermal correction to Energy 0.347458 Eh
Thermal correction to Enthalpy 0.348402 Eh
Thermal correction to Gibbs Free Energy 0.279035 Eh
Sum of electronic and zero-point Energies -956.069429 Eh
Sum of electronic and thermal Energies -956.050056 Eh
Sum of electronic and thermal Enthalpies -956.049112 Eh
Sum of electronic and thermal Free Energies -956.118479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7783 -1.0996 0.5967 3.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2637 -129.4740 -120.0534 9.0658 3.8215 -0.9067

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