GENERAL INFO

Title: 000086761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 5
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: -1415.20995815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1320 0.4516 3.5085 5.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8652 -173.9258 -176.1494 -21.8042 3.8448 -1.4432

JOB |

Energies

Energy Value Units
SCF Done: -1415.21006984 Eh
Zero-point correction 0.479389 Eh
Thermal correction to Energy 0.509464 Eh
Thermal correction to Enthalpy 0.510408 Eh
Thermal correction to Gibbs Free Energy 0.411923 Eh
Sum of electronic and zero-point Energies -1414.730681 Eh
Sum of electronic and thermal Energies -1414.700606 Eh
Sum of electronic and thermal Enthalpies -1414.699662 Eh
Sum of electronic and thermal Free Energies -1414.798147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3316 0.6638 3.2228 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9627 -163.9485 -177.3340 -17.0763 -3.3048 0.6755

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