GENERAL INFO

Title: 000201685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1285.66606622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3226 -0.0349 -1.0182 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5463 -168.6197 -171.4148 -17.8178 3.3321 -2.1246

JOB |

Energies

Energy Value Units
SCF Done: -1285.66597992 Eh
Zero-point correction 0.464897 Eh
Thermal correction to Energy 0.492962 Eh
Thermal correction to Enthalpy 0.493906 Eh
Thermal correction to Gibbs Free Energy 0.403601 Eh
Sum of electronic and zero-point Energies -1285.201083 Eh
Sum of electronic and thermal Energies -1285.173018 Eh
Sum of electronic and thermal Enthalpies -1285.172074 Eh
Sum of electronic and thermal Free Energies -1285.262379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3070 0.1571 -1.0275 1.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6039 -165.6197 -171.8377 -19.0631 1.3998 -2.1214

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