GENERAL INFO

Title: 000253137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158537
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: -476.740001481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3153 -4.6918 -0.9529 6.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7870 -57.1824 -60.0044 7.4765 4.4415 1.8672

JOB |

Energies

Energy Value Units
SCF Done: -476.739999512 Eh
Zero-point correction 0.151948 Eh
Thermal correction to Energy 0.160663 Eh
Thermal correction to Enthalpy 0.161607 Eh
Thermal correction to Gibbs Free Energy 0.118052 Eh
Sum of electronic and zero-point Energies -476.588052 Eh
Sum of electronic and thermal Energies -476.579337 Eh
Sum of electronic and thermal Enthalpies -476.578393 Eh
Sum of electronic and thermal Free Energies -476.621947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8348 -4.2598 0.1558 6.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3341 -55.0975 -60.9285 -6.4976 2.7514 -1.0996

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