GENERAL INFO

Title: 000086323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53638
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: -628.901979532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9796 0.9520 0.0018 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7859 -71.6255 -83.7323 -4.7831 -0.0083 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -628.901978687 Eh
Zero-point correction 0.173864 Eh
Thermal correction to Energy 0.185084 Eh
Thermal correction to Enthalpy 0.186028 Eh
Thermal correction to Gibbs Free Energy 0.136471 Eh
Sum of electronic and zero-point Energies -628.728114 Eh
Sum of electronic and thermal Energies -628.716895 Eh
Sum of electronic and thermal Enthalpies -628.715951 Eh
Sum of electronic and thermal Free Energies -628.765507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9656 -1.0359 -0.0018 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0773 -71.6455 -83.7320 4.6865 0.0072 -0.0008

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