GENERAL INFO

Title: 000235526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.196381551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2157 0.7107 -0.5511 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6620 -69.1619 -80.8036 10.0633 -1.6710 5.5648

JOB |

Energies

Energy Value Units
SCF Done: -629.196345162 Eh
Zero-point correction 0.187145 Eh
Thermal correction to Energy 0.200221 Eh
Thermal correction to Enthalpy 0.201165 Eh
Thermal correction to Gibbs Free Energy 0.146605 Eh
Sum of electronic and zero-point Energies -629.009200 Eh
Sum of electronic and thermal Energies -628.996124 Eh
Sum of electronic and thermal Enthalpies -628.995180 Eh
Sum of electronic and thermal Free Energies -629.049740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1385 0.5734 -0.8129 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7671 -68.7845 -83.1762 7.0805 -4.5846 0.5540

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