GENERAL INFO

Title: 000116110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -984.350738353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 -1.8511 -1.0953 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6259 -132.5297 -142.9649 3.0342 2.5651 -1.7486

JOB |

Energies

Energy Value Units
SCF Done: -984.350710046 Eh
Zero-point correction 0.457286 Eh
Thermal correction to Energy 0.479618 Eh
Thermal correction to Enthalpy 0.480562 Eh
Thermal correction to Gibbs Free Energy 0.401010 Eh
Sum of electronic and zero-point Energies -983.893424 Eh
Sum of electronic and thermal Energies -983.871092 Eh
Sum of electronic and thermal Enthalpies -983.870148 Eh
Sum of electronic and thermal Free Energies -983.949700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3886 -1.8518 -1.1058 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5069 -132.9429 -143.0308 3.0920 2.4869 -1.8814

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