GENERAL INFO

Title: 000220459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.165681376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2391 -1.8546 0.0005 5.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5464 -68.9416 -85.2105 6.4278 0.0015 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -630.165662485 Eh
Zero-point correction 0.196639 Eh
Thermal correction to Energy 0.208715 Eh
Thermal correction to Enthalpy 0.209659 Eh
Thermal correction to Gibbs Free Energy 0.158773 Eh
Sum of electronic and zero-point Energies -629.969024 Eh
Sum of electronic and thermal Energies -629.956948 Eh
Sum of electronic and thermal Enthalpies -629.956004 Eh
Sum of electronic and thermal Free Energies -630.006890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2106 1.9334 -0.0005 5.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3268 -69.0392 -85.2102 -5.6040 -0.0016 0.0005

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