GENERAL INFO

Title: 000043038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1160.13165428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9209 -6.3376 1.3740 7.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3465 -147.4522 -135.1164 -1.4111 4.4550 7.0531

JOB |

Energies

Energy Value Units
SCF Done: -1160.13166222 Eh
Zero-point correction 0.268339 Eh
Thermal correction to Energy 0.288498 Eh
Thermal correction to Enthalpy 0.289442 Eh
Thermal correction to Gibbs Free Energy 0.217417 Eh
Sum of electronic and zero-point Energies -1159.863323 Eh
Sum of electronic and thermal Energies -1159.843164 Eh
Sum of electronic and thermal Enthalpies -1159.842220 Eh
Sum of electronic and thermal Free Energies -1159.914245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0986 -6.2300 1.4733 7.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6088 -147.0108 -135.3486 -0.1033 4.1659 7.2211

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