GENERAL INFO

Title: 000214155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H29NO2
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: -1211.69748466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -1.6653 0.2432 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1314 -168.8020 -160.5086 -3.7975 -3.3172 0.7658

JOB |

Energies

Energy Value Units
SCF Done: -1211.69743941 Eh
Zero-point correction 0.483823 Eh
Thermal correction to Energy 0.510424 Eh
Thermal correction to Enthalpy 0.511369 Eh
Thermal correction to Gibbs Free Energy 0.422836 Eh
Sum of electronic and zero-point Energies -1211.213616 Eh
Sum of electronic and thermal Energies -1211.187015 Eh
Sum of electronic and thermal Enthalpies -1211.186071 Eh
Sum of electronic and thermal Free Energies -1211.274603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9585 2.3021 0.2431 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1005 -167.3039 -160.7469 -4.3548 3.4931 -1.1515

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