GENERAL INFO

Title: 000193001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 N 1 O 1
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: -1173.45262602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5067 -0.2816 -0.4946 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2351 -157.1846 -174.6475 -6.8054 -4.5670 0.6431

JOB |

Energies

Energy Value Units
SCF Done: -1173.45258158 Eh
Zero-point correction 0.464809 Eh
Thermal correction to Energy 0.488658 Eh
Thermal correction to Enthalpy 0.489602 Eh
Thermal correction to Gibbs Free Energy 0.410240 Eh
Sum of electronic and zero-point Energies -1172.987773 Eh
Sum of electronic and thermal Energies -1172.963924 Eh
Sum of electronic and thermal Enthalpies -1172.962980 Eh
Sum of electronic and thermal Free Energies -1173.042342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5063 0.3439 0.4546 0.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0959 -156.2023 -175.0722 6.5341 3.4459 -0.3451

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