GENERAL INFO

Title: 000277823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N
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: -907.987617546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 -1.3424 -0.5691 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2190 -127.9860 -137.2937 -3.3905 6.6379 -0.3006

JOB |

Energies

Energy Value Units
SCF Done: -907.987634305 Eh
Zero-point correction 0.430453 Eh
Thermal correction to Energy 0.451739 Eh
Thermal correction to Enthalpy 0.452684 Eh
Thermal correction to Gibbs Free Energy 0.379823 Eh
Sum of electronic and zero-point Energies -907.557181 Eh
Sum of electronic and thermal Energies -907.535895 Eh
Sum of electronic and thermal Enthalpies -907.534951 Eh
Sum of electronic and thermal Free Energies -907.607811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 -1.3773 0.4792 1.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9288 -128.3804 -137.5179 2.8851 6.8675 0.9246

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