GENERAL INFO

Title: 000213264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N
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: -831.925448494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3069 -0.3586 -0.5787 1.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7982 -119.9117 -130.1093 -0.6055 4.4234 1.3909

JOB |

Energies

Energy Value Units
SCF Done: -831.925391567 Eh
Zero-point correction 0.420662 Eh
Thermal correction to Energy 0.440317 Eh
Thermal correction to Enthalpy 0.441262 Eh
Thermal correction to Gibbs Free Energy 0.371418 Eh
Sum of electronic and zero-point Energies -831.504730 Eh
Sum of electronic and thermal Energies -831.485074 Eh
Sum of electronic and thermal Enthalpies -831.484130 Eh
Sum of electronic and thermal Free Energies -831.553974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2625 -0.3448 -0.6773 1.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8338 -120.2853 -130.1279 -0.7966 4.0625 2.2657

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