GENERAL INFO

Title: 000243291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2
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: -590.913924179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8711 3.7290 0.0011 7.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3829 -64.8301 -79.2558 -9.1518 -0.0008 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -590.913893626 Eh
Zero-point correction 0.169649 Eh
Thermal correction to Energy 0.180278 Eh
Thermal correction to Enthalpy 0.181223 Eh
Thermal correction to Gibbs Free Energy 0.133467 Eh
Sum of electronic and zero-point Energies -590.744245 Eh
Sum of electronic and thermal Energies -590.733615 Eh
Sum of electronic and thermal Enthalpies -590.732671 Eh
Sum of electronic and thermal Free Energies -590.780426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0984 -3.2753 0.0010 7.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8313 -63.7580 -79.2551 -8.9026 0.0009 -0.0014

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