GENERAL INFO

Title: 000141052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.759744388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 -0.0893 0.0000 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6525 -62.0699 -73.9121 3.3144 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -515.759754603 Eh
Zero-point correction 0.164759 Eh
Thermal correction to Energy 0.174337 Eh
Thermal correction to Enthalpy 0.175281 Eh
Thermal correction to Gibbs Free Energy 0.129886 Eh
Sum of electronic and zero-point Energies -515.594996 Eh
Sum of electronic and thermal Energies -515.585417 Eh
Sum of electronic and thermal Enthalpies -515.584473 Eh
Sum of electronic and thermal Free Energies -515.629868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 -0.1392 0.0000 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1101 -62.4562 -73.9118 -3.0948 0.0002 -0.0003

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