GENERAL INFO

Title: 000288912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO4
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: -855.371160223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8676 -0.0717 -0.6611 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7004 -92.6678 -112.9263 -11.5072 4.6933 -6.4144

JOB |

Energies

Energy Value Units
SCF Done: -855.371154055 Eh
Zero-point correction 0.192379 Eh
Thermal correction to Energy 0.207520 Eh
Thermal correction to Enthalpy 0.208464 Eh
Thermal correction to Gibbs Free Energy 0.148265 Eh
Sum of electronic and zero-point Energies -855.178775 Eh
Sum of electronic and thermal Energies -855.163634 Eh
Sum of electronic and thermal Enthalpies -855.162690 Eh
Sum of electronic and thermal Free Energies -855.222889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8148 -0.3833 -0.6195 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0500 -95.3551 -113.1283 -11.4301 2.9320 -5.6662

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