GENERAL INFO

Title: 000259834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159922
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: -554.093685656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7713 -1.0347 -0.0140 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7002 -60.4211 -74.4205 4.6203 0.1378 0.4199

JOB |

Energies

Energy Value Units
SCF Done: -554.093686643 Eh
Zero-point correction 0.183838 Eh
Thermal correction to Energy 0.195702 Eh
Thermal correction to Enthalpy 0.196646 Eh
Thermal correction to Gibbs Free Energy 0.146273 Eh
Sum of electronic and zero-point Energies -553.909849 Eh
Sum of electronic and thermal Energies -553.897985 Eh
Sum of electronic and thermal Enthalpies -553.897041 Eh
Sum of electronic and thermal Free Energies -553.947414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 1.0283 -0.0022 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5975 -60.4773 -74.4323 -4.6305 -0.0213 -0.0133

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