GENERAL INFO

Title: 000127491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -1235.14586606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 1.1090 3.4981 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1401 -143.7502 -151.7129 1.0551 10.4284 -4.4984

JOB |

Energies

Energy Value Units
SCF Done: -1235.14587792 Eh
Zero-point correction 0.259928 Eh
Thermal correction to Energy 0.279718 Eh
Thermal correction to Enthalpy 0.280662 Eh
Thermal correction to Gibbs Free Energy 0.209461 Eh
Sum of electronic and zero-point Energies -1234.885950 Eh
Sum of electronic and thermal Energies -1234.866160 Eh
Sum of electronic and thermal Enthalpies -1234.865216 Eh
Sum of electronic and thermal Free Energies -1234.936417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1126 3.3881 1.8547 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1856 -150.2663 -146.2932 -7.0756 -0.4325 -6.5663

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