GENERAL INFO

Title: 000217772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.208745999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7189 0.5470 0.4433 1.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6684 -115.0322 -106.6285 -1.5970 1.1218 -3.2919

JOB |

Energies

Energy Value Units
SCF Done: -752.208747310 Eh
Zero-point correction 0.341173 Eh
Thermal correction to Energy 0.358155 Eh
Thermal correction to Enthalpy 0.359100 Eh
Thermal correction to Gibbs Free Energy 0.295527 Eh
Sum of electronic and zero-point Energies -751.867575 Eh
Sum of electronic and thermal Energies -751.850592 Eh
Sum of electronic and thermal Enthalpies -751.849648 Eh
Sum of electronic and thermal Free Energies -751.913221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6577 0.5624 -0.5138 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2391 -113.6965 -107.4811 2.4577 0.5662 4.1481

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