GENERAL INFO

Title: 000269273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163749
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: -920.440470102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 2.5985 -0.2689 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4887 -129.0400 -129.4674 2.9056 -1.8368 3.2747

JOB |

Energies

Energy Value Units
SCF Done: -920.440410055 Eh
Zero-point correction 0.350643 Eh
Thermal correction to Energy 0.370404 Eh
Thermal correction to Enthalpy 0.371349 Eh
Thermal correction to Gibbs Free Energy 0.298459 Eh
Sum of electronic and zero-point Energies -920.089767 Eh
Sum of electronic and thermal Energies -920.070006 Eh
Sum of electronic and thermal Enthalpies -920.069061 Eh
Sum of electronic and thermal Free Energies -920.141951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2314 1.1197 -0.9231 2.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0323 -129.3580 -126.5187 4.7361 0.7451 -1.2427

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