GENERAL INFO

Title: 000278449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO2
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: -437.466589769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8889 4.2303 -2.9521 5.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9483 -60.4302 -55.0651 3.6757 5.8030 -5.6011

JOB |

Energies

Energy Value Units
SCF Done: -437.466608841 Eh
Zero-point correction 0.121562 Eh
Thermal correction to Energy 0.130029 Eh
Thermal correction to Enthalpy 0.130973 Eh
Thermal correction to Gibbs Free Energy 0.088085 Eh
Sum of electronic and zero-point Energies -437.345047 Eh
Sum of electronic and thermal Energies -437.336580 Eh
Sum of electronic and thermal Enthalpies -437.335636 Eh
Sum of electronic and thermal Free Energies -437.378524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9688 -2.0437 3.8770 5.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7759 -64.1393 -49.5465 -5.1878 -3.5963 1.0809

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