GENERAL INFO

Title: 000246953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151359
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: -1211.71768568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 -0.2750 1.3820 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5465 -165.8517 -161.8975 -1.3988 1.1340 -2.1728

JOB |

Energies

Energy Value Units
SCF Done: -1211.71768636 Eh
Zero-point correction 0.485067 Eh
Thermal correction to Energy 0.510883 Eh
Thermal correction to Enthalpy 0.511827 Eh
Thermal correction to Gibbs Free Energy 0.427929 Eh
Sum of electronic and zero-point Energies -1211.232619 Eh
Sum of electronic and thermal Energies -1211.206803 Eh
Sum of electronic and thermal Enthalpies -1211.205859 Eh
Sum of electronic and thermal Free Energies -1211.289758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1771 1.0169 0.7695 2.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3803 -162.0356 -165.8631 1.6367 0.4440 2.2913

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