GENERAL INFO

Title: 000244082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147209
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: -554.057190576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 2.2809 -0.0186 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3822 -68.6755 -73.0247 -1.4663 0.0828 -7.0364

JOB |

Energies

Energy Value Units
SCF Done: -554.057174990 Eh
Zero-point correction 0.184721 Eh
Thermal correction to Energy 0.196198 Eh
Thermal correction to Enthalpy 0.197142 Eh
Thermal correction to Gibbs Free Energy 0.144897 Eh
Sum of electronic and zero-point Energies -553.872454 Eh
Sum of electronic and thermal Energies -553.860977 Eh
Sum of electronic and thermal Enthalpies -553.860033 Eh
Sum of electronic and thermal Free Energies -553.912278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0297 -2.1363 -0.9641 2.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8411 -63.8923 -77.6090 1.1153 0.8205 -2.8307

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