GENERAL INFO

Title: 000284004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.043698663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8926 6.6502 -0.2079 6.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2932 -80.1989 -80.0277 7.5422 -0.1220 0.0932

JOB |

Energies

Energy Value Units
SCF Done: -555.043726899 Eh
Zero-point correction 0.191875 Eh
Thermal correction to Energy 0.203536 Eh
Thermal correction to Enthalpy 0.204481 Eh
Thermal correction to Gibbs Free Energy 0.153986 Eh
Sum of electronic and zero-point Energies -554.851852 Eh
Sum of electronic and thermal Energies -554.840191 Eh
Sum of electronic and thermal Enthalpies -554.839246 Eh
Sum of electronic and thermal Free Energies -554.889741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1725 -6.6097 -0.0001 6.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7360 -80.8946 -80.0233 6.4319 0.0017 0.0005

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