GENERAL INFO

Title: 000213670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124496
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: -994.448299646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8459 1.6403 -5.1548 6.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0390 -132.0930 -134.0803 -7.2886 8.9829 -1.3691

JOB |

Energies

Energy Value Units
SCF Done: -994.448236870 Eh
Zero-point correction 0.335693 Eh
Thermal correction to Energy 0.355008 Eh
Thermal correction to Enthalpy 0.355952 Eh
Thermal correction to Gibbs Free Energy 0.284677 Eh
Sum of electronic and zero-point Energies -994.112544 Eh
Sum of electronic and thermal Energies -994.093229 Eh
Sum of electronic and thermal Enthalpies -994.092285 Eh
Sum of electronic and thermal Free Energies -994.163560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2105 -2.1370 4.7409 6.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0862 -129.7331 -134.3888 6.5452 -7.2695 -2.2319

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