GENERAL INFO

Title: 000230215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.249553323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4245 -1.0233 -0.2075 2.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6823 -139.1637 -139.0896 6.1486 -0.5492 8.2186

JOB |

Energies

Energy Value Units
SCF Done: -982.249413237 Eh
Zero-point correction 0.430002 Eh
Thermal correction to Energy 0.451498 Eh
Thermal correction to Enthalpy 0.452442 Eh
Thermal correction to Gibbs Free Energy 0.377330 Eh
Sum of electronic and zero-point Energies -981.819411 Eh
Sum of electronic and thermal Energies -981.797915 Eh
Sum of electronic and thermal Enthalpies -981.796971 Eh
Sum of electronic and thermal Free Energies -981.872084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3582 1.1866 0.0187 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3564 -135.6795 -141.4994 7.0036 2.3576 -7.5425

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