GENERAL INFO

Title: 000295859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO
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: -593.051611734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 -0.3994 0.0178 0.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4222 -81.6292 -78.1660 -0.7041 0.0228 0.1496

JOB |

Energies

Energy Value Units
SCF Done: -593.051613714 Eh
Zero-point correction 0.197954 Eh
Thermal correction to Energy 0.208610 Eh
Thermal correction to Enthalpy 0.209554 Eh
Thermal correction to Gibbs Free Energy 0.159855 Eh
Sum of electronic and zero-point Energies -592.853660 Eh
Sum of electronic and thermal Energies -592.843004 Eh
Sum of electronic and thermal Enthalpies -592.842060 Eh
Sum of electronic and thermal Free Energies -592.891758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 0.4033 0.0018 0.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4482 -81.6203 -78.1595 -0.8160 -0.0058 -0.0064

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