GENERAL INFO

Title: 000290114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.058519776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1545 1.2195 -0.0022 3.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0476 -69.6421 -70.7209 -4.9189 5.6166 0.4518

JOB |

Energies

Energy Value Units
SCF Done: -554.058530131 Eh
Zero-point correction 0.183861 Eh
Thermal correction to Energy 0.195842 Eh
Thermal correction to Enthalpy 0.196786 Eh
Thermal correction to Gibbs Free Energy 0.143988 Eh
Sum of electronic and zero-point Energies -553.874669 Eh
Sum of electronic and thermal Energies -553.862688 Eh
Sum of electronic and thermal Enthalpies -553.861744 Eh
Sum of electronic and thermal Free Energies -553.914542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2445 -0.8992 -0.3294 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4774 -69.0268 -70.5115 7.3842 -2.5935 0.8295

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