GENERAL INFO

Title: 000275927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O
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: -994.418394541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 3.3361 0.3072 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9959 -138.9888 -130.9598 5.3926 1.4706 -1.0148

JOB |

Energies

Energy Value Units
SCF Done: -994.418376934 Eh
Zero-point correction 0.333344 Eh
Thermal correction to Energy 0.353368 Eh
Thermal correction to Enthalpy 0.354313 Eh
Thermal correction to Gibbs Free Energy 0.280952 Eh
Sum of electronic and zero-point Energies -994.085033 Eh
Sum of electronic and thermal Energies -994.065009 Eh
Sum of electronic and thermal Enthalpies -994.064064 Eh
Sum of electronic and thermal Free Energies -994.137425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 3.4924 -0.0535 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1972 -139.5168 -130.7345 4.3285 1.2444 -0.4213

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