GENERAL INFO

Title: 000011392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7252
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: -589.645449891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0477 1.0244 0.0010 6.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5164 -66.2690 -77.6731 -3.4762 -0.0058 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -589.645449047 Eh
Zero-point correction 0.146504 Eh
Thermal correction to Energy 0.156071 Eh
Thermal correction to Enthalpy 0.157016 Eh
Thermal correction to Gibbs Free Energy 0.110954 Eh
Sum of electronic and zero-point Energies -589.498945 Eh
Sum of electronic and thermal Energies -589.489378 Eh
Sum of electronic and thermal Enthalpies -589.488433 Eh
Sum of electronic and thermal Free Energies -589.534495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0510 1.0048 -0.0010 6.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6461 -66.2260 -77.6731 3.2804 -0.0056 0.0014

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