GENERAL INFO

Title: 000143569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.840051235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4601 3.0703 -0.1431 5.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3084 -77.0062 -79.1932 -5.9653 -0.1528 0.4639

JOB |

Energies

Energy Value Units
SCF Done: -628.840058568 Eh
Zero-point correction 0.174529 Eh
Thermal correction to Energy 0.184740 Eh
Thermal correction to Enthalpy 0.185684 Eh
Thermal correction to Gibbs Free Energy 0.137982 Eh
Sum of electronic and zero-point Energies -628.665530 Eh
Sum of electronic and thermal Energies -628.655319 Eh
Sum of electronic and thermal Enthalpies -628.654375 Eh
Sum of electronic and thermal Free Energies -628.702077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4512 3.0849 0.0983 5.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9848 -76.8014 -79.2115 5.7441 -0.1781 -0.3691

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