GENERAL INFO

Title: 000256030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N
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: -903.227640925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 -0.5171 3.9288 3.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2443 -123.8246 -141.8584 -3.2433 2.7567 3.1402

JOB |

Energies

Energy Value Units
SCF Done: -903.227615029 Eh
Zero-point correction 0.339555 Eh
Thermal correction to Energy 0.359335 Eh
Thermal correction to Enthalpy 0.360279 Eh
Thermal correction to Gibbs Free Energy 0.288144 Eh
Sum of electronic and zero-point Energies -902.888060 Eh
Sum of electronic and thermal Energies -902.868280 Eh
Sum of electronic and thermal Enthalpies -902.867336 Eh
Sum of electronic and thermal Free Energies -902.939471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 0.3927 -3.9372 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1114 -123.6446 -142.3082 3.1106 -2.6297 2.6394

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