GENERAL INFO

Title: 000149041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1
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: -828.318319923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9694 -0.1365 1.1177 1.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0137 -113.3687 -125.8718 -0.5595 7.9661 0.5707

JOB |

Energies

Energy Value Units
SCF Done: -828.318264997 Eh
Zero-point correction 0.354318 Eh
Thermal correction to Energy 0.371047 Eh
Thermal correction to Enthalpy 0.371991 Eh
Thermal correction to Gibbs Free Energy 0.309775 Eh
Sum of electronic and zero-point Energies -827.963947 Eh
Sum of electronic and thermal Energies -827.947218 Eh
Sum of electronic and thermal Enthalpies -827.946274 Eh
Sum of electronic and thermal Free Energies -828.008490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 -0.0024 1.1218 1.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3284 -113.3539 -125.9267 -0.0266 -7.7536 -0.0832

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