GENERAL INFO

Title: 000200327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 3
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: -1324.90939736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6669 0.0504 -0.9459 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8275 -179.2040 -184.4519 3.7999 -5.4526 -2.4323

JOB |

Energies

Energy Value Units
SCF Done: -1324.90936539 Eh
Zero-point correction 0.491497 Eh
Thermal correction to Energy 0.520223 Eh
Thermal correction to Enthalpy 0.521167 Eh
Thermal correction to Gibbs Free Energy 0.429661 Eh
Sum of electronic and zero-point Energies -1324.417868 Eh
Sum of electronic and thermal Energies -1324.389142 Eh
Sum of electronic and thermal Enthalpies -1324.388198 Eh
Sum of electronic and thermal Free Energies -1324.479704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 0.2054 0.9678 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0157 -179.2939 -184.9402 -1.6718 -4.8267 1.7310

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