GENERAL INFO

Title: 000258559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160916
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: -553.821490988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 0.6480 0.0002 1.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4590 -74.3865 -78.1602 -18.3996 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.821491882 Eh
Zero-point correction 0.169338 Eh
Thermal correction to Energy 0.179802 Eh
Thermal correction to Enthalpy 0.180747 Eh
Thermal correction to Gibbs Free Energy 0.132832 Eh
Sum of electronic and zero-point Energies -553.652153 Eh
Sum of electronic and thermal Energies -553.641689 Eh
Sum of electronic and thermal Enthalpies -553.640745 Eh
Sum of electronic and thermal Free Energies -553.688660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9656 0.6613 0.0002 1.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7668 -74.8887 -78.1602 -18.2721 -0.0006 -0.0003

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