GENERAL INFO

Title: 000290617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.09869357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -0.1720 0.1470 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9119 -140.4088 -135.7409 6.7802 6.5638 6.7569

JOB |

Energies

Energy Value Units
SCF Done: -1019.09870210 Eh
Zero-point correction 0.410942 Eh
Thermal correction to Energy 0.433826 Eh
Thermal correction to Enthalpy 0.434770 Eh
Thermal correction to Gibbs Free Energy 0.356863 Eh
Sum of electronic and zero-point Energies -1018.687760 Eh
Sum of electronic and thermal Energies -1018.664876 Eh
Sum of electronic and thermal Enthalpies -1018.663932 Eh
Sum of electronic and thermal Free Energies -1018.741840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4984 -0.3001 0.4624 2.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8798 -143.7612 -135.8730 2.4578 -6.3647 -3.9772

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