GENERAL INFO

Title: 000256317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N
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: -828.323430904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8750 -0.1398 0.2821 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2588 -133.6933 -111.2727 -1.1326 -0.7816 -1.6066

JOB |

Energies

Energy Value Units
SCF Done: -828.323432198 Eh
Zero-point correction 0.351099 Eh
Thermal correction to Energy 0.370166 Eh
Thermal correction to Enthalpy 0.371110 Eh
Thermal correction to Gibbs Free Energy 0.302428 Eh
Sum of electronic and zero-point Energies -827.972333 Eh
Sum of electronic and thermal Energies -827.953266 Eh
Sum of electronic and thermal Enthalpies -827.952322 Eh
Sum of electronic and thermal Free Energies -828.021005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8806 -0.0997 -0.0410 6.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5453 -111.9053 -133.0362 -0.7429 -0.4250 4.1991

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