GENERAL INFO

Title: 000231065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140380
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: -554.052770794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 2.0872 -2.1430 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1253 -64.5804 -73.8435 -5.1745 0.9007 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -554.052784933 Eh
Zero-point correction 0.184694 Eh
Thermal correction to Energy 0.196220 Eh
Thermal correction to Enthalpy 0.197164 Eh
Thermal correction to Gibbs Free Energy 0.144422 Eh
Sum of electronic and zero-point Energies -553.868091 Eh
Sum of electronic and thermal Energies -553.856565 Eh
Sum of electronic and thermal Enthalpies -553.855621 Eh
Sum of electronic and thermal Free Energies -553.908363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4409 -1.1697 -2.5639 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7697 -65.7442 -72.7158 -4.2650 -1.7123 3.0023

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