GENERAL INFO

Title: 000266409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H35N
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: -836.678821852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 -0.4600 -0.4723 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6891 -130.1035 -130.4317 -4.1252 -2.3449 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -836.678562469 Eh
Zero-point correction 0.505193 Eh
Thermal correction to Energy 0.527976 Eh
Thermal correction to Enthalpy 0.528920 Eh
Thermal correction to Gibbs Free Energy 0.452791 Eh
Sum of electronic and zero-point Energies -836.173369 Eh
Sum of electronic and thermal Energies -836.150587 Eh
Sum of electronic and thermal Enthalpies -836.149643 Eh
Sum of electronic and thermal Free Energies -836.225772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8135 -0.3257 -0.4911 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5303 -131.2390 -130.5315 -3.8697 -2.4947 -0.4507

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