GENERAL INFO

Title: 000029437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2
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: -883.627046192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2593 0.6988 -1.1253 1.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1354 -125.7662 -120.9976 -4.7427 3.6699 -6.9634

JOB |

Energies

Energy Value Units
SCF Done: -883.627051385 Eh
Zero-point correction 0.369129 Eh
Thermal correction to Energy 0.387677 Eh
Thermal correction to Enthalpy 0.388622 Eh
Thermal correction to Gibbs Free Energy 0.320555 Eh
Sum of electronic and zero-point Energies -883.257922 Eh
Sum of electronic and thermal Energies -883.239374 Eh
Sum of electronic and thermal Enthalpies -883.238430 Eh
Sum of electronic and thermal Free Energies -883.306496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 -0.9143 -0.9759 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6243 -122.5470 -123.7216 -4.9119 -2.2992 7.6616

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