GENERAL INFO

Title: 000228589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.114577858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1342 0.6305 -2.5773 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2675 -82.2915 -78.0844 -7.0732 -3.5498 6.3444

JOB |

Energies

Energy Value Units
SCF Done: -591.114573120 Eh
Zero-point correction 0.178197 Eh
Thermal correction to Energy 0.192048 Eh
Thermal correction to Enthalpy 0.192992 Eh
Thermal correction to Gibbs Free Energy 0.135483 Eh
Sum of electronic and zero-point Energies -590.936376 Eh
Sum of electronic and thermal Energies -590.922525 Eh
Sum of electronic and thermal Enthalpies -590.921581 Eh
Sum of electronic and thermal Free Energies -590.979090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 -2.2582 -1.2662 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8752 -84.3638 -73.7857 -10.7651 7.2169 1.6063

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