GENERAL INFO

Title: 000260761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159284
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: -957.383459807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8387 0.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2222 -114.0128 -149.3741 -0.0008 -0.0002 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -957.383459807 Eh
Zero-point correction 0.337835 Eh
Thermal correction to Energy 0.356314 Eh
Thermal correction to Enthalpy 0.357259 Eh
Thermal correction to Gibbs Free Energy 0.292223 Eh
Sum of electronic and zero-point Energies -957.045625 Eh
Sum of electronic and thermal Energies -957.027145 Eh
Sum of electronic and thermal Enthalpies -957.026201 Eh
Sum of electronic and thermal Free Energies -957.091237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8387 0.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2222 -114.0128 -149.3832 0.0003 -0.0002 -0.0032

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