GENERAL INFO

Title: 000239969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152839
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: -592.128599158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 -2.8921 -0.0524 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8595 -64.7275 -78.6680 -4.5075 -0.6080 0.1049

JOB |

Energies

Energy Value Units
SCF Done: -592.128596542 Eh
Zero-point correction 0.188883 Eh
Thermal correction to Energy 0.201394 Eh
Thermal correction to Enthalpy 0.202338 Eh
Thermal correction to Gibbs Free Energy 0.150190 Eh
Sum of electronic and zero-point Energies -591.939714 Eh
Sum of electronic and thermal Energies -591.927203 Eh
Sum of electronic and thermal Enthalpies -591.926259 Eh
Sum of electronic and thermal Free Energies -591.978406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3027 -2.8942 0.0022 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8566 -64.7469 -78.6383 4.7063 -0.0138 0.0026

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