GENERAL INFO

Title: 000274572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2
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: -957.314547834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6297 -0.5224 -1.3024 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1419 -123.2073 -141.9708 5.3977 6.7373 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -957.314476237 Eh
Zero-point correction 0.334076 Eh
Thermal correction to Energy 0.353656 Eh
Thermal correction to Enthalpy 0.354600 Eh
Thermal correction to Gibbs Free Energy 0.282085 Eh
Sum of electronic and zero-point Energies -956.980401 Eh
Sum of electronic and thermal Energies -956.960820 Eh
Sum of electronic and thermal Enthalpies -956.959876 Eh
Sum of electronic and thermal Free Energies -957.032391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6651 0.6437 1.1994 2.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1728 -122.8843 -141.4400 -6.4728 -5.6327 -3.1645

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