GENERAL INFO

Title: 000224477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130986
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: -515.961973908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 -0.4906 -1.9780 2.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2154 -64.0657 -67.4005 -1.9298 -1.2015 0.5124

JOB |

Energies

Energy Value Units
SCF Done: -515.961961683 Eh
Zero-point correction 0.179896 Eh
Thermal correction to Energy 0.189654 Eh
Thermal correction to Enthalpy 0.190599 Eh
Thermal correction to Gibbs Free Energy 0.144270 Eh
Sum of electronic and zero-point Energies -515.782065 Eh
Sum of electronic and thermal Energies -515.772307 Eh
Sum of electronic and thermal Enthalpies -515.771363 Eh
Sum of electronic and thermal Free Energies -515.817691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 0.5710 -1.9555 2.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3366 -63.9366 -67.3302 -2.0672 0.9271 -0.2852

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