GENERAL INFO

Title: 000188250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 2
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: -1249.76979791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9218 -2.2017 -0.9445 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8816 -171.9646 -169.3857 22.4381 2.5075 1.2779

JOB |

Energies

Energy Value Units
SCF Done: -1249.76981084 Eh
Zero-point correction 0.489500 Eh
Thermal correction to Energy 0.516509 Eh
Thermal correction to Enthalpy 0.517453 Eh
Thermal correction to Gibbs Free Energy 0.429553 Eh
Sum of electronic and zero-point Energies -1249.280311 Eh
Sum of electronic and thermal Energies -1249.253302 Eh
Sum of electronic and thermal Enthalpies -1249.252358 Eh
Sum of electronic and thermal Free Energies -1249.340258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 -2.1668 -0.9532 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7137 -173.0334 -169.3660 22.4858 3.0197 0.7980

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