GENERAL INFO

Title: 000224959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -907.065245239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 1.4976 0.3711 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8354 -134.1354 -129.2751 -2.0485 -1.3138 3.5313

JOB |

Energies

Energy Value Units
SCF Done: -907.065168857 Eh
Zero-point correction 0.421619 Eh
Thermal correction to Energy 0.444029 Eh
Thermal correction to Enthalpy 0.444973 Eh
Thermal correction to Gibbs Free Energy 0.367891 Eh
Sum of electronic and zero-point Energies -906.643550 Eh
Sum of electronic and thermal Energies -906.621140 Eh
Sum of electronic and thermal Enthalpies -906.620196 Eh
Sum of electronic and thermal Free Energies -906.697277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 -1.2798 0.8742 1.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4114 -134.8209 -127.2087 -2.7283 1.0804 -1.6869

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