GENERAL INFO

Title: 000100036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 7
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: -1311.59282492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1640 -0.2268 -4.8825 8.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3118 -174.5731 -152.1224 12.6457 30.0147 -0.7420

JOB |

Energies

Energy Value Units
SCF Done: -1311.59281179 Eh
Zero-point correction 0.285403 Eh
Thermal correction to Energy 0.307766 Eh
Thermal correction to Enthalpy 0.308710 Eh
Thermal correction to Gibbs Free Energy 0.232538 Eh
Sum of electronic and zero-point Energies -1311.307409 Eh
Sum of electronic and thermal Energies -1311.285046 Eh
Sum of electronic and thermal Enthalpies -1311.284101 Eh
Sum of electronic and thermal Free Energies -1311.360274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0293 0.2786 5.0720 8.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1188 -173.9205 -154.3373 -14.3232 -28.4105 0.9256

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