GENERAL INFO

Title: 000206664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.771800812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5492 -2.7206 -0.1066 7.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4630 -65.4031 -61.2511 1.3445 -1.0639 2.2513

JOB |

Energies

Energy Value Units
SCF Done: -514.771799676 Eh
Zero-point correction 0.156820 Eh
Thermal correction to Energy 0.166633 Eh
Thermal correction to Enthalpy 0.167577 Eh
Thermal correction to Gibbs Free Energy 0.121258 Eh
Sum of electronic and zero-point Energies -514.614979 Eh
Sum of electronic and thermal Energies -514.605167 Eh
Sum of electronic and thermal Enthalpies -514.604223 Eh
Sum of electronic and thermal Free Energies -514.650542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4656 2.9152 0.0637 7.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8180 -64.6344 -61.4629 -1.4666 1.1486 2.4791

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