GENERAL INFO

Title: 000288189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.048805290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5815 2.5393 0.0000 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8662 -68.7196 -78.5304 8.1207 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -592.048822101 Eh
Zero-point correction 0.189512 Eh
Thermal correction to Energy 0.201300 Eh
Thermal correction to Enthalpy 0.202244 Eh
Thermal correction to Gibbs Free Energy 0.151726 Eh
Sum of electronic and zero-point Energies -591.859310 Eh
Sum of electronic and thermal Energies -591.847522 Eh
Sum of electronic and thermal Enthalpies -591.846578 Eh
Sum of electronic and thermal Free Energies -591.897096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6382 2.5029 0.0000 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4767 -69.3785 -78.5305 7.9477 0.0008 -0.0001

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