GENERAL INFO

Title: 000240962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29NO2
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: -1173.69829230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0580 -4.1970 0.8548 4.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8866 -160.5581 -155.3555 5.4326 -8.1965 -6.0429

JOB |

Energies

Energy Value Units
SCF Done: -1173.69821175 Eh
Zero-point correction 0.472097 Eh
Thermal correction to Energy 0.500769 Eh
Thermal correction to Enthalpy 0.501713 Eh
Thermal correction to Gibbs Free Energy 0.410061 Eh
Sum of electronic and zero-point Energies -1173.226114 Eh
Sum of electronic and thermal Energies -1173.197443 Eh
Sum of electronic and thermal Enthalpies -1173.196499 Eh
Sum of electronic and thermal Free Energies -1173.288151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5529 3.3931 0.5773 4.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0110 -158.5711 -159.0432 4.0869 9.5038 -1.2644

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