GENERAL INFO

Title: 000212113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125568
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: -829.519414415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6574 0.1543 0.8110 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1308 -119.2592 -124.8484 0.6079 -2.6487 4.0202

JOB |

Energies

Energy Value Units
SCF Done: -829.519390795 Eh
Zero-point correction 0.371634 Eh
Thermal correction to Energy 0.391944 Eh
Thermal correction to Enthalpy 0.392888 Eh
Thermal correction to Gibbs Free Energy 0.320608 Eh
Sum of electronic and zero-point Energies -829.147757 Eh
Sum of electronic and thermal Energies -829.127447 Eh
Sum of electronic and thermal Enthalpies -829.126503 Eh
Sum of electronic and thermal Free Energies -829.198783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 0.1885 0.8676 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4066 -118.1795 -126.0450 -0.7849 1.3231 -3.8284

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