GENERAL INFO

Title: 000215452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.337113473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 0.4121 -0.5671 1.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7023 -140.8704 -143.9375 1.2816 -3.0444 0.5663

JOB |

Energies

Energy Value Units
SCF Done: -984.337059147 Eh
Zero-point correction 0.455624 Eh
Thermal correction to Energy 0.479121 Eh
Thermal correction to Enthalpy 0.480066 Eh
Thermal correction to Gibbs Free Energy 0.402462 Eh
Sum of electronic and zero-point Energies -983.881435 Eh
Sum of electronic and thermal Energies -983.857938 Eh
Sum of electronic and thermal Enthalpies -983.856993 Eh
Sum of electronic and thermal Free Energies -983.934597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7550 0.5164 -0.4151 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8683 -142.1216 -142.7911 1.3692 -2.7194 1.6725

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