GENERAL INFO

Title: 000272398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7NO3
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: -778.953569535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 -0.8565 -0.1252 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3174 -103.7415 -99.0761 22.0232 -1.5758 -0.5564

JOB |

Energies

Energy Value Units
SCF Done: -778.953658886 Eh
Zero-point correction 0.167869 Eh
Thermal correction to Energy 0.180267 Eh
Thermal correction to Enthalpy 0.181211 Eh
Thermal correction to Gibbs Free Energy 0.128352 Eh
Sum of electronic and zero-point Energies -778.785790 Eh
Sum of electronic and thermal Energies -778.773392 Eh
Sum of electronic and thermal Enthalpies -778.772448 Eh
Sum of electronic and thermal Free Energies -778.825307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9350 0.8071 -0.1270 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6825 -101.2001 -99.0502 22.7354 1.7193 0.7477

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