GENERAL INFO

Title: 000083616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55291
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: -628.896249604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 4.1674 -0.0025 5.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2335 -77.7450 -83.7555 11.5932 0.0013 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -628.896252369 Eh
Zero-point correction 0.173153 Eh
Thermal correction to Energy 0.182961 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.137674 Eh
Sum of electronic and zero-point Energies -628.723099 Eh
Sum of electronic and thermal Energies -628.713291 Eh
Sum of electronic and thermal Enthalpies -628.712347 Eh
Sum of electronic and thermal Free Energies -628.758579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7489 4.2261 0.0025 5.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7778 -77.4360 -83.7558 -11.2450 0.0017 -0.0032

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