GENERAL INFO

Title: 000210708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126932
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: -554.065811971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2238 -2.3015 0.0038 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4123 -69.9856 -74.4938 13.4058 0.0652 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -554.065816213 Eh
Zero-point correction 0.183733 Eh
Thermal correction to Energy 0.194676 Eh
Thermal correction to Enthalpy 0.195620 Eh
Thermal correction to Gibbs Free Energy 0.146750 Eh
Sum of electronic and zero-point Energies -553.882083 Eh
Sum of electronic and thermal Energies -553.871140 Eh
Sum of electronic and thermal Enthalpies -553.870196 Eh
Sum of electronic and thermal Free Energies -553.919067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 -2.3118 -0.0141 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9271 -70.3134 -74.4933 13.0664 0.1371 0.0691

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