GENERAL INFO

Title: 000019378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12971
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: -1249.79844831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8538 -0.3996 -0.7891 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2425 -165.6524 -174.1734 2.0634 -6.8964 4.3197

JOB |

Energies

Energy Value Units
SCF Done: -1249.79829165 Eh
Zero-point correction 0.490800 Eh
Thermal correction to Energy 0.517891 Eh
Thermal correction to Enthalpy 0.518835 Eh
Thermal correction to Gibbs Free Energy 0.425789 Eh
Sum of electronic and zero-point Energies -1249.307491 Eh
Sum of electronic and thermal Energies -1249.280401 Eh
Sum of electronic and thermal Enthalpies -1249.279457 Eh
Sum of electronic and thermal Free Energies -1249.372502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9241 0.5846 -0.5629 1.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5968 -163.7097 -175.8456 -0.1125 7.2051 -0.7108

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