GENERAL INFO

Title: 000180178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1449.57407707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5991 3.6470 -2.3718 4.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7639 -181.7387 -185.4579 5.0903 4.3314 11.9596

JOB |

Energies

Energy Value Units
SCF Done: -1449.57412293 Eh
Zero-point correction 0.412933 Eh
Thermal correction to Energy 0.442282 Eh
Thermal correction to Enthalpy 0.443226 Eh
Thermal correction to Gibbs Free Energy 0.348333 Eh
Sum of electronic and zero-point Energies -1449.161189 Eh
Sum of electronic and thermal Energies -1449.131841 Eh
Sum of electronic and thermal Enthalpies -1449.130897 Eh
Sum of electronic and thermal Free Energies -1449.225790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1790 3.8674 -2.5485 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6939 -175.6370 -186.7039 4.9115 -1.3655 12.2274

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