GENERAL INFO

Title: 000262653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO
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: -983.174716489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1064 1.1577 2.4571 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9951 -126.3938 -153.4146 2.3040 2.0738 -1.3459

JOB |

Energies

Energy Value Units
SCF Done: -983.174726738 Eh
Zero-point correction 0.431864 Eh
Thermal correction to Energy 0.455907 Eh
Thermal correction to Enthalpy 0.456851 Eh
Thermal correction to Gibbs Free Energy 0.371256 Eh
Sum of electronic and zero-point Energies -982.742863 Eh
Sum of electronic and thermal Energies -982.718820 Eh
Sum of electronic and thermal Enthalpies -982.717876 Eh
Sum of electronic and thermal Free Energies -982.803471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0893 1.1566 -2.4652 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0631 -126.4964 -153.3685 -2.0322 2.0693 1.2287

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