GENERAL INFO

Title: 000233243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138874
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: -514.800332195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3434 -0.0551 -0.6550 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8125 -56.3856 -70.9795 0.6860 7.6482 -1.1025

JOB |

Energies

Energy Value Units
SCF Done: -514.800336986 Eh
Zero-point correction 0.156183 Eh
Thermal correction to Energy 0.166370 Eh
Thermal correction to Enthalpy 0.167314 Eh
Thermal correction to Gibbs Free Energy 0.117569 Eh
Sum of electronic and zero-point Energies -514.644154 Eh
Sum of electronic and thermal Energies -514.633967 Eh
Sum of electronic and thermal Enthalpies -514.633023 Eh
Sum of electronic and thermal Free Energies -514.682768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3448 0.0316 -0.6509 2.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5071 -56.3169 -71.1074 0.3300 -7.5363 0.4652

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