GENERAL INFO

Title: 000027875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18235
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: -628.898536141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5349 5.8166 -0.0066 6.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5115 -86.3873 -73.8432 -13.5197 0.0137 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -628.898525738 Eh
Zero-point correction 0.170561 Eh
Thermal correction to Energy 0.181948 Eh
Thermal correction to Enthalpy 0.182893 Eh
Thermal correction to Gibbs Free Energy 0.132506 Eh
Sum of electronic and zero-point Energies -628.727965 Eh
Sum of electronic and thermal Energies -628.716577 Eh
Sum of electronic and thermal Enthalpies -628.715633 Eh
Sum of electronic and thermal Free Energies -628.766019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3579 -5.8905 0.0090 6.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4566 -87.3478 -73.8435 -13.0739 0.0223 0.0458

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