GENERAL INFO

Title: 000013465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -752.188464469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 0.1173 -0.8447 0.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9309 -104.2126 -114.6419 -0.3041 -0.5706 4.8751

JOB |

Energies

Energy Value Units
SCF Done: -752.188419422 Eh
Zero-point correction 0.337798 Eh
Thermal correction to Energy 0.356205 Eh
Thermal correction to Enthalpy 0.357149 Eh
Thermal correction to Gibbs Free Energy 0.288090 Eh
Sum of electronic and zero-point Energies -751.850621 Eh
Sum of electronic and thermal Energies -751.832214 Eh
Sum of electronic and thermal Enthalpies -751.831270 Eh
Sum of electronic and thermal Free Energies -751.900329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 0.0721 0.8937 0.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1096 -102.8723 -115.9361 -0.3806 1.0049 -2.7982

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