GENERAL INFO

Title: 000180172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1208.39772803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 -2.2762 1.0211 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0215 -155.8375 -159.6512 9.1028 0.5332 9.3797

JOB |

Energies

Energy Value Units
SCF Done: -1208.39777045 Eh
Zero-point correction 0.428424 Eh
Thermal correction to Energy 0.454370 Eh
Thermal correction to Enthalpy 0.455315 Eh
Thermal correction to Gibbs Free Energy 0.369565 Eh
Sum of electronic and zero-point Energies -1207.969346 Eh
Sum of electronic and thermal Energies -1207.943400 Eh
Sum of electronic and thermal Enthalpies -1207.942456 Eh
Sum of electronic and thermal Free Energies -1208.028206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4580 2.4597 1.0074 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9299 -152.3173 -159.3306 7.0122 1.3709 -9.0894

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