GENERAL INFO

Title: 000200197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120309
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: -1249.77527157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 -1.1997 0.4868 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7465 -159.1410 -178.3478 0.4974 -1.1266 4.5390

JOB |

Energies

Energy Value Units
SCF Done: -1249.77524747 Eh
Zero-point correction 0.487008 Eh
Thermal correction to Energy 0.515512 Eh
Thermal correction to Enthalpy 0.516457 Eh
Thermal correction to Gibbs Free Energy 0.424693 Eh
Sum of electronic and zero-point Energies -1249.288239 Eh
Sum of electronic and thermal Energies -1249.259735 Eh
Sum of electronic and thermal Enthalpies -1249.258791 Eh
Sum of electronic and thermal Free Energies -1249.350554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 -0.9893 0.5844 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3228 -158.7312 -178.7720 0.4540 -1.3427 3.6175

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