GENERAL INFO

Title: 000078357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -702.794343002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2469 0.0025 2.2821 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7580 -94.9342 -86.0162 -0.0115 -2.3749 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -702.794343095 Eh
Zero-point correction 0.151570 Eh
Thermal correction to Energy 0.163810 Eh
Thermal correction to Enthalpy 0.164754 Eh
Thermal correction to Gibbs Free Energy 0.112034 Eh
Sum of electronic and zero-point Energies -702.642773 Eh
Sum of electronic and thermal Energies -702.630533 Eh
Sum of electronic and thermal Enthalpies -702.629589 Eh
Sum of electronic and thermal Free Energies -702.682309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2503 -0.0020 2.2772 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5811 -94.9342 -86.2569 -0.0106 2.5311 0.0014

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