GENERAL INFO

Title: 000243421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147727
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: -882.412718721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9411 1.4912 -0.7480 7.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1483 -116.1652 -135.6854 -7.8006 -1.6840 -6.7265

JOB |

Energies

Energy Value Units
SCF Done: -882.412726039 Eh
Zero-point correction 0.343818 Eh
Thermal correction to Energy 0.363839 Eh
Thermal correction to Enthalpy 0.364783 Eh
Thermal correction to Gibbs Free Energy 0.291746 Eh
Sum of electronic and zero-point Energies -882.068908 Eh
Sum of electronic and thermal Energies -882.048887 Eh
Sum of electronic and thermal Enthalpies -882.047943 Eh
Sum of electronic and thermal Free Energies -882.120980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8869 1.8519 0.3194 7.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7757 -114.5754 -137.7135 7.6292 -4.1724 0.6318

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