GENERAL INFO

Title: 000185242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1246.43408788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1237 -1.7928 2.8538 3.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5382 -163.7535 -180.5033 0.5349 4.6354 8.3149

JOB |

Energies

Energy Value Units
SCF Done: -1246.43431151 Eh
Zero-point correction 0.440024 Eh
Thermal correction to Energy 0.464108 Eh
Thermal correction to Enthalpy 0.465052 Eh
Thermal correction to Gibbs Free Energy 0.383578 Eh
Sum of electronic and zero-point Energies -1245.994287 Eh
Sum of electronic and thermal Energies -1245.970204 Eh
Sum of electronic and thermal Enthalpies -1245.969259 Eh
Sum of electronic and thermal Free Energies -1246.050734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6108 2.0294 -3.0259 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3959 -161.8725 -182.1857 -1.2863 -2.6301 7.7830

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