GENERAL INFO

Title: 000295863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186713
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: -514.694459147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2139 -0.6214 -0.4448 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6700 -55.5631 -68.2257 6.7475 -0.4122 1.4685

JOB |

Energies

Energy Value Units
SCF Done: -514.694451982 Eh
Zero-point correction 0.153857 Eh
Thermal correction to Energy 0.163371 Eh
Thermal correction to Enthalpy 0.164315 Eh
Thermal correction to Gibbs Free Energy 0.118295 Eh
Sum of electronic and zero-point Energies -514.540595 Eh
Sum of electronic and thermal Energies -514.531081 Eh
Sum of electronic and thermal Enthalpies -514.530137 Eh
Sum of electronic and thermal Free Energies -514.576157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2382 -0.5777 0.0000 5.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6935 -55.6216 -68.3121 -7.0489 0.0264 0.0202

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