GENERAL INFO

Title: 000240801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO
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: -553.771415545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 -0.3350 -0.0098 0.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7766 -66.8602 -81.2357 -1.4622 0.0871 0.2517

JOB |

Energies

Energy Value Units
SCF Done: -553.771413109 Eh
Zero-point correction 0.169323 Eh
Thermal correction to Energy 0.179820 Eh
Thermal correction to Enthalpy 0.180764 Eh
Thermal correction to Gibbs Free Energy 0.132788 Eh
Sum of electronic and zero-point Energies -553.602091 Eh
Sum of electronic and thermal Energies -553.591593 Eh
Sum of electronic and thermal Enthalpies -553.590649 Eh
Sum of electronic and thermal Free Energies -553.638626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7549 0.3173 -0.0004 0.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6838 -66.7642 -81.2402 1.5458 -0.0069 -0.0006

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