GENERAL INFO

Title: 000167061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103477
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: -554.989663201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0637 3.8409 -0.0002 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6157 -75.7616 -79.9237 -5.9242 -0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -554.989602646 Eh
Zero-point correction 0.191628 Eh
Thermal correction to Energy 0.202683 Eh
Thermal correction to Enthalpy 0.203627 Eh
Thermal correction to Gibbs Free Energy 0.155425 Eh
Sum of electronic and zero-point Energies -554.797975 Eh
Sum of electronic and thermal Energies -554.786920 Eh
Sum of electronic and thermal Enthalpies -554.785976 Eh
Sum of electronic and thermal Free Energies -554.834178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3712 3.7416 -0.0002 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4491 -75.0053 -79.9225 -6.5268 -0.0001 0.0010

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