GENERAL INFO

Title: 000232888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135788
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: -629.187584506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7153 1.5673 0.5017 1.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6395 -83.1276 -70.2264 -0.2795 -5.4287 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -629.187635947 Eh
Zero-point correction 0.188119 Eh
Thermal correction to Energy 0.200592 Eh
Thermal correction to Enthalpy 0.201536 Eh
Thermal correction to Gibbs Free Energy 0.149418 Eh
Sum of electronic and zero-point Energies -628.999517 Eh
Sum of electronic and thermal Energies -628.987044 Eh
Sum of electronic and thermal Enthalpies -628.986100 Eh
Sum of electronic and thermal Free Energies -629.038218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8618 -1.2669 -0.9339 1.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0295 -82.7054 -70.5367 -0.2098 5.3816 -1.1742

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