GENERAL INFO

Title: 000070534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 2
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: -589.674829017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 2.2687 -0.0029 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9012 -91.8134 -67.5769 0.9719 -0.0077 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -589.674830617 Eh
Zero-point correction 0.142736 Eh
Thermal correction to Energy 0.153436 Eh
Thermal correction to Enthalpy 0.154380 Eh
Thermal correction to Gibbs Free Energy 0.105128 Eh
Sum of electronic and zero-point Energies -589.532095 Eh
Sum of electronic and thermal Energies -589.521394 Eh
Sum of electronic and thermal Enthalpies -589.520450 Eh
Sum of electronic and thermal Free Energies -589.569702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 -2.2804 0.0056 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7040 -91.9314 -67.5769 -0.4744 0.0066 0.0558

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