GENERAL INFO

Title: 000261322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2
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: -882.423013636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 0.3339 1.4730 1.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6055 -107.6291 -123.7697 -3.5403 5.4210 8.2464

JOB |

Energies

Energy Value Units
SCF Done: -882.422974260 Eh
Zero-point correction 0.346344 Eh
Thermal correction to Energy 0.365689 Eh
Thermal correction to Enthalpy 0.366633 Eh
Thermal correction to Gibbs Free Energy 0.295892 Eh
Sum of electronic and zero-point Energies -882.076630 Eh
Sum of electronic and thermal Energies -882.057286 Eh
Sum of electronic and thermal Enthalpies -882.056342 Eh
Sum of electronic and thermal Free Energies -882.127083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 0.2569 -1.4527 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2367 -129.7224 -123.1254 2.6196 6.1582 7.1294

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