GENERAL INFO

Title: 000096004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 1
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: -553.837165470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3108 2.2323 0.0020 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7943 -59.1356 -81.0590 5.2327 0.0083 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -553.837157452 Eh
Zero-point correction 0.171194 Eh
Thermal correction to Energy 0.181299 Eh
Thermal correction to Enthalpy 0.182243 Eh
Thermal correction to Gibbs Free Energy 0.135057 Eh
Sum of electronic and zero-point Energies -553.665963 Eh
Sum of electronic and thermal Energies -553.655859 Eh
Sum of electronic and thermal Enthalpies -553.654915 Eh
Sum of electronic and thermal Free Energies -553.702101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2439 -2.3283 0.0020 3.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9819 -59.5957 -81.0596 5.8644 -0.0085 -0.0009

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