GENERAL INFO

Title: 000091323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 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: -1448.48678766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1896 1.9964 -1.8570 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7420 -188.8295 -180.7615 -34.4519 12.3121 0.4626

JOB |

Energies

Energy Value Units
SCF Done: -1448.48678037 Eh
Zero-point correction 0.396787 Eh
Thermal correction to Energy 0.423557 Eh
Thermal correction to Enthalpy 0.424501 Eh
Thermal correction to Gibbs Free Energy 0.336475 Eh
Sum of electronic and zero-point Energies -1448.089993 Eh
Sum of electronic and thermal Energies -1448.063223 Eh
Sum of electronic and thermal Enthalpies -1448.062279 Eh
Sum of electronic and thermal Free Energies -1448.150305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2623 1.9497 1.7373 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4403 -190.4491 -181.6486 34.3310 10.7856 -1.4518

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