GENERAL INFO

Title: 000285242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178119
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: -590.888092262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0222 -1.0855 1.9865 3.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8763 -74.9718 -83.2729 -0.9898 13.2995 -0.7550

JOB |

Energies

Energy Value Units
SCF Done: -590.888090149 Eh
Zero-point correction 0.165763 Eh
Thermal correction to Energy 0.177841 Eh
Thermal correction to Enthalpy 0.178786 Eh
Thermal correction to Gibbs Free Energy 0.125954 Eh
Sum of electronic and zero-point Energies -590.722327 Eh
Sum of electronic and thermal Energies -590.710249 Eh
Sum of electronic and thermal Enthalpies -590.709305 Eh
Sum of electronic and thermal Free Energies -590.762137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0309 -1.0528 1.9907 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9680 -79.5259 -77.2189 12.2191 -6.4175 2.5635

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