GENERAL INFO

Title: 000271937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O2
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: -1031.50730963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 6.6150 -0.2010 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9739 -139.8243 -137.5876 1.5433 6.9945 3.9325

JOB |

Energies

Energy Value Units
SCF Done: -1031.50737198 Eh
Zero-point correction 0.330562 Eh
Thermal correction to Energy 0.351571 Eh
Thermal correction to Enthalpy 0.352515 Eh
Thermal correction to Gibbs Free Energy 0.278459 Eh
Sum of electronic and zero-point Energies -1031.176810 Eh
Sum of electronic and thermal Energies -1031.155801 Eh
Sum of electronic and thermal Enthalpies -1031.154857 Eh
Sum of electronic and thermal Free Energies -1031.228913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5687 6.3784 -1.5824 6.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5891 -138.7628 -139.9789 0.5684 5.0518 4.1161

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