GENERAL INFO

Title: 000008269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 1 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: -1355.13937893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3919 1.8717 -0.1749 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1893 -145.0970 -179.8760 -6.1590 -2.0605 4.5249

JOB |

Energies

Energy Value Units
SCF Done: -1355.13934702 Eh
Zero-point correction 0.369827 Eh
Thermal correction to Energy 0.396803 Eh
Thermal correction to Enthalpy 0.397748 Eh
Thermal correction to Gibbs Free Energy 0.308093 Eh
Sum of electronic and zero-point Energies -1354.769520 Eh
Sum of electronic and thermal Energies -1354.742544 Eh
Sum of electronic and thermal Enthalpies -1354.741599 Eh
Sum of electronic and thermal Free Energies -1354.831254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4132 1.8538 0.1956 2.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7300 -145.1084 -179.8126 6.6669 -1.1594 -4.7257

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