GENERAL INFO

Title: 000288942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.580526361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4451 -3.2337 -1.9273 3.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9644 -140.0855 -131.1258 11.8670 -10.6513 5.3154

JOB |

Energies

Energy Value Units
SCF Done: -978.580495216 Eh
Zero-point correction 0.360269 Eh
Thermal correction to Energy 0.380650 Eh
Thermal correction to Enthalpy 0.381594 Eh
Thermal correction to Gibbs Free Energy 0.307833 Eh
Sum of electronic and zero-point Energies -978.220227 Eh
Sum of electronic and thermal Energies -978.199845 Eh
Sum of electronic and thermal Enthalpies -978.198901 Eh
Sum of electronic and thermal Free Energies -978.272662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3553 -2.4668 1.6540 3.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7340 -138.2733 -133.6850 10.7092 -0.8656 -12.9373

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