GENERAL INFO

Title: 000210699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126945
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: -829.516010053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9381 0.0697 0.5157 1.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1692 -121.5002 -122.8678 -0.8700 -2.5824 0.9486

JOB |

Energies

Energy Value Units
SCF Done: -829.515961647 Eh
Zero-point correction 0.371546 Eh
Thermal correction to Energy 0.391754 Eh
Thermal correction to Enthalpy 0.392698 Eh
Thermal correction to Gibbs Free Energy 0.321372 Eh
Sum of electronic and zero-point Energies -829.144416 Eh
Sum of electronic and thermal Energies -829.124208 Eh
Sum of electronic and thermal Enthalpies -829.123263 Eh
Sum of electronic and thermal Free Energies -829.194589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9079 0.0996 -0.5631 1.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7439 -120.5563 -123.3607 1.7704 1.9395 1.2640

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