GENERAL INFO

Title: 000283085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -981.014835692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 -0.7926 -1.7002 3.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7134 -136.4118 -138.9725 13.0047 -0.6097 2.4772

JOB |

Energies

Energy Value Units
SCF Done: -981.014853720 Eh
Zero-point correction 0.407150 Eh
Thermal correction to Energy 0.427442 Eh
Thermal correction to Enthalpy 0.428386 Eh
Thermal correction to Gibbs Free Energy 0.360025 Eh
Sum of electronic and zero-point Energies -980.607704 Eh
Sum of electronic and thermal Energies -980.587411 Eh
Sum of electronic and thermal Enthalpies -980.586467 Eh
Sum of electronic and thermal Free Energies -980.654829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2842 0.6990 1.7276 3.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6357 -136.3180 -138.8448 -12.8720 0.1471 2.6397

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