GENERAL INFO

Title: 000236615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154162
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: -907.037586791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -2.2642 -0.3303 2.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8090 -126.4986 -127.0580 -1.9488 -2.7929 1.1290

JOB |

Energies

Energy Value Units
SCF Done: -907.037570389 Eh
Zero-point correction 0.419637 Eh
Thermal correction to Energy 0.441444 Eh
Thermal correction to Enthalpy 0.442388 Eh
Thermal correction to Gibbs Free Energy 0.368475 Eh
Sum of electronic and zero-point Energies -906.617933 Eh
Sum of electronic and thermal Energies -906.596127 Eh
Sum of electronic and thermal Enthalpies -906.595183 Eh
Sum of electronic and thermal Free Energies -906.669096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 -2.2867 0.2951 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4578 -127.0008 -127.1977 1.9261 -2.7813 -0.9929

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