GENERAL INFO

Title: 000003814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 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: -1540.67189134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1412 -0.7146 0.2460 6.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2224 -152.2845 -203.6008 -14.4481 5.9071 -1.1303

JOB |

Energies

Energy Value Units
SCF Done: -1540.67192436 Eh
Zero-point correction 0.399697 Eh
Thermal correction to Energy 0.425552 Eh
Thermal correction to Enthalpy 0.426496 Eh
Thermal correction to Gibbs Free Energy 0.346038 Eh
Sum of electronic and zero-point Energies -1540.272228 Eh
Sum of electronic and thermal Energies -1540.246372 Eh
Sum of electronic and thermal Enthalpies -1540.245428 Eh
Sum of electronic and thermal Free Energies -1540.325886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0985 -1.0249 -0.2114 6.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4659 -151.0595 -203.6601 11.4577 5.7988 0.6731

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