GENERAL INFO

Title: 000227582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2
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: -920.456091902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2582 -3.2114 0.0329 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5971 -144.7775 -134.7357 -1.4060 2.8276 -1.6407

JOB |

Energies

Energy Value Units
SCF Done: -920.456113938 Eh
Zero-point correction 0.350230 Eh
Thermal correction to Energy 0.370734 Eh
Thermal correction to Enthalpy 0.371678 Eh
Thermal correction to Gibbs Free Energy 0.298915 Eh
Sum of electronic and zero-point Energies -920.105884 Eh
Sum of electronic and thermal Energies -920.085380 Eh
Sum of electronic and thermal Enthalpies -920.084435 Eh
Sum of electronic and thermal Free Energies -920.157199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -2.8182 -0.2854 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7451 -144.1820 -135.1176 2.9527 2.0808 -2.1254

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