GENERAL INFO

Title: 000185395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 4
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: -1338.78768023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9504 0.3817 1.0100 1.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1500 -156.8225 -165.9761 -6.0872 6.8330 16.3208

JOB |

Energies

Energy Value Units
SCF Done: -1338.78766301 Eh
Zero-point correction 0.452833 Eh
Thermal correction to Energy 0.479754 Eh
Thermal correction to Enthalpy 0.480698 Eh
Thermal correction to Gibbs Free Energy 0.394257 Eh
Sum of electronic and zero-point Energies -1338.334830 Eh
Sum of electronic and thermal Energies -1338.307909 Eh
Sum of electronic and thermal Enthalpies -1338.306965 Eh
Sum of electronic and thermal Free Energies -1338.393406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -1.4231 0.1884 1.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8932 -150.5222 -176.3077 -5.1556 -12.4000 3.2627

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