GENERAL INFO

Title: 000052373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -555.027665996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6802 -2.8904 0.0006 2.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0648 -72.9044 -80.2784 -6.3987 -0.0099 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -555.027670476 Eh
Zero-point correction 0.192171 Eh
Thermal correction to Energy 0.203285 Eh
Thermal correction to Enthalpy 0.204229 Eh
Thermal correction to Gibbs Free Energy 0.154966 Eh
Sum of electronic and zero-point Energies -554.835499 Eh
Sum of electronic and thermal Energies -554.824386 Eh
Sum of electronic and thermal Enthalpies -554.823442 Eh
Sum of electronic and thermal Free Energies -554.872704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 2.8960 0.0051 2.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3644 -72.6715 -80.2787 6.0554 0.0062 -0.0283

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