GENERAL INFO

Title: 000229418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N
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: -829.534948084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 1.1631 -0.4015 1.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4280 -116.5722 -128.9186 0.1216 -1.5128 2.3473

JOB |

Energies

Energy Value Units
SCF Done: -829.534909650 Eh
Zero-point correction 0.370900 Eh
Thermal correction to Energy 0.391297 Eh
Thermal correction to Enthalpy 0.392241 Eh
Thermal correction to Gibbs Free Energy 0.322703 Eh
Sum of electronic and zero-point Energies -829.164009 Eh
Sum of electronic and thermal Energies -829.143612 Eh
Sum of electronic and thermal Enthalpies -829.142668 Eh
Sum of electronic and thermal Free Energies -829.212206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 -1.0857 0.5742 1.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3331 -116.1297 -129.3355 0.0260 1.3985 0.3073

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