GENERAL INFO

Title: 000034413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1369.84311715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4423 -5.1714 1.6555 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5444 -172.4690 -166.3469 -12.0068 21.2926 2.9838

JOB |

Energies

Energy Value Units
SCF Done: -1369.84306810 Eh
Zero-point correction 0.336883 Eh
Thermal correction to Energy 0.360826 Eh
Thermal correction to Enthalpy 0.361771 Eh
Thermal correction to Gibbs Free Energy 0.279127 Eh
Sum of electronic and zero-point Energies -1369.506185 Eh
Sum of electronic and thermal Energies -1369.482242 Eh
Sum of electronic and thermal Enthalpies -1369.481298 Eh
Sum of electronic and thermal Free Energies -1369.563941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 4.8386 2.5033 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4172 -167.1361 -166.9077 28.0912 -4.7052 -2.5689

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