GENERAL INFO

Title: 000134089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 1 O 6
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: -1351.78654102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1107 -1.7175 -9.3364 9.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9419 -146.8328 -180.7364 7.2974 26.3744 -1.0724

JOB |

Energies

Energy Value Units
SCF Done: -1351.78653599 Eh
Zero-point correction 0.319570 Eh
Thermal correction to Energy 0.342955 Eh
Thermal correction to Enthalpy 0.343900 Eh
Thermal correction to Gibbs Free Energy 0.266263 Eh
Sum of electronic and zero-point Energies -1351.466966 Eh
Sum of electronic and thermal Energies -1351.443581 Eh
Sum of electronic and thermal Enthalpies -1351.442636 Eh
Sum of electronic and thermal Free Energies -1351.520273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 1.5701 -9.3500 9.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4563 -146.8120 -181.1270 6.8292 -25.8239 0.6191

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