GENERAL INFO

Title: 000055856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -904.670828251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6328 0.6175 0.1014 1.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7313 -128.8140 -128.0646 -8.0542 0.1665 0.9052

JOB |

Energies

Energy Value Units
SCF Done: -904.670835303 Eh
Zero-point correction 0.379681 Eh
Thermal correction to Energy 0.399389 Eh
Thermal correction to Enthalpy 0.400333 Eh
Thermal correction to Gibbs Free Energy 0.330141 Eh
Sum of electronic and zero-point Energies -904.291154 Eh
Sum of electronic and thermal Energies -904.271446 Eh
Sum of electronic and thermal Enthalpies -904.270502 Eh
Sum of electronic and thermal Free Energies -904.340694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 0.5612 -0.1050 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2326 -129.3484 -128.0699 7.7611 0.1721 -0.9012

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