GENERAL INFO

Title: 000191353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.598927312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5483 -1.1328 -0.6624 18.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1925 -107.0556 -136.1820 -1.7880 -1.4575 -1.7777

JOB |

Energies

Energy Value Units
SCF Done: -999.598886527 Eh
Zero-point correction 0.438308 Eh
Thermal correction to Energy 0.460950 Eh
Thermal correction to Enthalpy 0.461895 Eh
Thermal correction to Gibbs Free Energy 0.386470 Eh
Sum of electronic and zero-point Energies -999.160579 Eh
Sum of electronic and thermal Energies -999.137936 Eh
Sum of electronic and thermal Enthalpies -999.136992 Eh
Sum of electronic and thermal Free Energies -999.212416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3674 -1.2324 -0.5399 17.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0061 -107.0029 -136.2403 -1.9667 -2.1496 -0.1497

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