GENERAL INFO

Title: 000209716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 3 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: -1429.72832717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3175 -3.8320 -0.0310 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9460 -175.5076 -179.5075 2.2080 -4.0908 -0.7815

JOB |

Energies

Energy Value Units
SCF Done: -1429.72829044 Eh
Zero-point correction 0.427852 Eh
Thermal correction to Energy 0.455097 Eh
Thermal correction to Enthalpy 0.456041 Eh
Thermal correction to Gibbs Free Energy 0.368440 Eh
Sum of electronic and zero-point Energies -1429.300438 Eh
Sum of electronic and thermal Energies -1429.273193 Eh
Sum of electronic and thermal Enthalpies -1429.272249 Eh
Sum of electronic and thermal Free Energies -1429.359850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2315 3.7332 -0.8956 3.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4441 -176.2185 -180.4445 -1.4418 3.9391 -1.8736

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