GENERAL INFO

Title: 000239603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.960284117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3341 0.0197 1.0723 1.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5769 -59.7457 -69.7943 0.0043 1.4632 -2.6389

JOB |

Energies

Energy Value Units
SCF Done: -515.960300958 Eh
Zero-point correction 0.177727 Eh
Thermal correction to Energy 0.189178 Eh
Thermal correction to Enthalpy 0.190122 Eh
Thermal correction to Gibbs Free Energy 0.140991 Eh
Sum of electronic and zero-point Energies -515.782574 Eh
Sum of electronic and thermal Energies -515.771123 Eh
Sum of electronic and thermal Enthalpies -515.770179 Eh
Sum of electronic and thermal Free Energies -515.819310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3796 -0.0666 1.0554 1.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9776 -59.0775 -70.1597 2.5507 -0.8147 2.1308

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