GENERAL INFO

Title: 000152466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3
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: -703.918313920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3443 1.0274 -0.0723 8.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1396 -80.3390 -89.2186 6.5528 0.9157 0.4778

JOB |

Energies

Energy Value Units
SCF Done: -703.918314831 Eh
Zero-point correction 0.173093 Eh
Thermal correction to Energy 0.187098 Eh
Thermal correction to Enthalpy 0.188042 Eh
Thermal correction to Gibbs Free Energy 0.130536 Eh
Sum of electronic and zero-point Energies -703.745221 Eh
Sum of electronic and thermal Energies -703.731217 Eh
Sum of electronic and thermal Enthalpies -703.730272 Eh
Sum of electronic and thermal Free Energies -703.787779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3449 1.0230 0.0060 8.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4011 -80.3282 -89.2343 6.6242 -0.0028 -0.0117

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