GENERAL INFO

Title: 000019414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15567
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: -628.929202929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 1.5950 -1.6917 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7397 -86.8503 -87.2824 -0.0944 -0.4993 3.5567

JOB |

Energies

Energy Value Units
SCF Done: -628.929221978 Eh
Zero-point correction 0.171334 Eh
Thermal correction to Energy 0.184361 Eh
Thermal correction to Enthalpy 0.185305 Eh
Thermal correction to Gibbs Free Energy 0.130565 Eh
Sum of electronic and zero-point Energies -628.757888 Eh
Sum of electronic and thermal Energies -628.744861 Eh
Sum of electronic and thermal Enthalpies -628.743917 Eh
Sum of electronic and thermal Free Energies -628.798657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9116 -2.2632 0.0008 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1842 -90.4257 -83.5112 -0.5065 -0.0034 0.0749

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