GENERAL INFO

Title: 000023573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -905.862009549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1051 -0.1593 -1.5272 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5431 -128.4838 -125.4163 -8.6647 -6.1919 0.4069

JOB |

Energies

Energy Value Units
SCF Done: -905.861967759 Eh
Zero-point correction 0.397897 Eh
Thermal correction to Energy 0.419780 Eh
Thermal correction to Enthalpy 0.420724 Eh
Thermal correction to Gibbs Free Energy 0.345703 Eh
Sum of electronic and zero-point Energies -905.464071 Eh
Sum of electronic and thermal Energies -905.442188 Eh
Sum of electronic and thermal Enthalpies -905.441244 Eh
Sum of electronic and thermal Free Energies -905.516265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 0.0949 -1.5636 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0457 -127.2483 -125.7493 -8.8063 5.8355 -0.6958

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