GENERAL INFO

Title: 000292547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.713384750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0540 2.3933 -0.0023 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9430 -75.3585 -58.4508 2.0123 -0.0026 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -476.713384835 Eh
Zero-point correction 0.146702 Eh
Thermal correction to Energy 0.157856 Eh
Thermal correction to Enthalpy 0.158800 Eh
Thermal correction to Gibbs Free Energy 0.109107 Eh
Sum of electronic and zero-point Energies -476.566683 Eh
Sum of electronic and thermal Energies -476.555529 Eh
Sum of electronic and thermal Enthalpies -476.554585 Eh
Sum of electronic and thermal Free Energies -476.604278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 -2.4009 0.0007 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3114 -75.6742 -58.4508 -2.2562 0.0011 -0.0001

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