GENERAL INFO

Title: 000207256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -515.163583230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6217 -0.4986 -0.2744 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2191 -50.4384 -62.0861 -3.1890 -2.5124 3.0620

JOB |

Energies

Energy Value Units
SCF Done: -515.163576425 Eh
Zero-point correction 0.167171 Eh
Thermal correction to Energy 0.177450 Eh
Thermal correction to Enthalpy 0.178394 Eh
Thermal correction to Gibbs Free Energy 0.129654 Eh
Sum of electronic and zero-point Energies -514.996405 Eh
Sum of electronic and thermal Energies -514.986127 Eh
Sum of electronic and thermal Enthalpies -514.985182 Eh
Sum of electronic and thermal Free Energies -515.033922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8171 0.7484 -0.0030 4.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6621 -48.7153 -62.9319 5.7074 -0.0192 0.0189

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