GENERAL INFO

Title: 000266534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165831
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: -554.094057221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0210 -0.9121 0.0196 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1047 -59.6877 -74.5018 3.2607 -0.0246 0.3478

JOB |

Energies

Energy Value Units
SCF Done: -554.094072216 Eh
Zero-point correction 0.183986 Eh
Thermal correction to Energy 0.195641 Eh
Thermal correction to Enthalpy 0.196586 Eh
Thermal correction to Gibbs Free Energy 0.147157 Eh
Sum of electronic and zero-point Energies -553.910086 Eh
Sum of electronic and thermal Energies -553.898431 Eh
Sum of electronic and thermal Enthalpies -553.897487 Eh
Sum of electronic and thermal Free Energies -553.946915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0103 0.9356 0.0001 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1754 -59.5829 -74.5110 -3.2015 -0.0034 0.0012

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