GENERAL INFO

Title: 000288656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.137389590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.2085 -2.0145 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6371 -76.9264 -83.8300 -0.0268 -0.0559 -5.8711

JOB |

Energies

Energy Value Units
SCF Done: -667.137368418 Eh
Zero-point correction 0.189753 Eh
Thermal correction to Energy 0.203747 Eh
Thermal correction to Enthalpy 0.204691 Eh
Thermal correction to Gibbs Free Energy 0.146455 Eh
Sum of electronic and zero-point Energies -666.947616 Eh
Sum of electronic and thermal Energies -666.933622 Eh
Sum of electronic and thermal Enthalpies -666.932677 Eh
Sum of electronic and thermal Free Energies -666.990913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.3927 -1.9870 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6373 -74.2012 -85.4271 -0.0035 -0.0019 -3.0850

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