GENERAL INFO

Title: 000081581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.217939589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 0.3886 -3.5407 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2893 -134.8293 -142.7744 1.9108 -19.5736 -3.3604

JOB |

Energies

Energy Value Units
SCF Done: -999.217921152 Eh
Zero-point correction 0.423784 Eh
Thermal correction to Energy 0.446201 Eh
Thermal correction to Enthalpy 0.447145 Eh
Thermal correction to Gibbs Free Energy 0.369155 Eh
Sum of electronic and zero-point Energies -998.794137 Eh
Sum of electronic and thermal Energies -998.771720 Eh
Sum of electronic and thermal Enthalpies -998.770776 Eh
Sum of electronic and thermal Free Energies -998.848766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0641 0.5106 3.5213 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2781 -136.8285 -140.7684 2.7761 19.2737 -4.2773

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