GENERAL INFO

Title: 000002454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 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: -1506.12369429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8038 -1.1787 3.0944 5.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2333 -172.2311 -186.3036 -15.5448 1.7927 -1.2486

JOB |

Energies

Energy Value Units
SCF Done: -1506.12377542 Eh
Zero-point correction 0.453006 Eh
Thermal correction to Energy 0.484425 Eh
Thermal correction to Enthalpy 0.485369 Eh
Thermal correction to Gibbs Free Energy 0.385352 Eh
Sum of electronic and zero-point Energies -1505.670769 Eh
Sum of electronic and thermal Energies -1505.639351 Eh
Sum of electronic and thermal Enthalpies -1505.638406 Eh
Sum of electronic and thermal Free Energies -1505.738423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2756 0.9038 2.5161 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6698 -173.3287 -187.0131 -15.1043 1.3506 -0.7689

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