GENERAL INFO

Title: 000268261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164547
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: -555.054077630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4518 2.3061 0.1159 4.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3208 -68.6523 -80.0113 -11.4506 -0.4326 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -555.054074368 Eh
Zero-point correction 0.192936 Eh
Thermal correction to Energy 0.204059 Eh
Thermal correction to Enthalpy 0.205003 Eh
Thermal correction to Gibbs Free Energy 0.156526 Eh
Sum of electronic and zero-point Energies -554.861139 Eh
Sum of electronic and thermal Energies -554.850015 Eh
Sum of electronic and thermal Enthalpies -554.849071 Eh
Sum of electronic and thermal Free Energies -554.897548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3931 2.3946 0.0010 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1942 -69.3970 -80.0123 11.6373 0.0027 -0.0001

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