GENERAL INFO

Title: 000109547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1333.15850785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0097 0.4498 -1.3456 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2933 -178.8953 -174.1735 14.5195 -14.1989 -2.5625

JOB |

Energies

Energy Value Units
SCF Done: -1333.15849637 Eh
Zero-point correction 0.355828 Eh
Thermal correction to Energy 0.379466 Eh
Thermal correction to Enthalpy 0.380410 Eh
Thermal correction to Gibbs Free Energy 0.301883 Eh
Sum of electronic and zero-point Energies -1332.802668 Eh
Sum of electronic and thermal Energies -1332.779030 Eh
Sum of electronic and thermal Enthalpies -1332.778086 Eh
Sum of electronic and thermal Free Energies -1332.856613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0131 0.4584 -1.3401 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2594 -178.5500 -174.2115 15.0261 -13.7500 -2.7601

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