GENERAL INFO

Title: 000185394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111168
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: -1338.79307140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 -3.0155 2.7515 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2620 -161.3943 -164.9101 27.5581 -0.3304 2.3517

JOB |

Energies

Energy Value Units
SCF Done: -1338.79301872 Eh
Zero-point correction 0.452816 Eh
Thermal correction to Energy 0.480539 Eh
Thermal correction to Enthalpy 0.481483 Eh
Thermal correction to Gibbs Free Energy 0.390080 Eh
Sum of electronic and zero-point Energies -1338.340203 Eh
Sum of electronic and thermal Energies -1338.312480 Eh
Sum of electronic and thermal Enthalpies -1338.311535 Eh
Sum of electronic and thermal Free Energies -1338.402939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 -4.0557 0.4665 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2402 -166.4051 -179.4518 20.0462 14.8951 -9.0437

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