GENERAL INFO

Title: 000295565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186961
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: -629.204994884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9037 -2.9263 -3.4214 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9331 -75.6627 -80.4978 1.9158 -8.3319 -1.7972

JOB |

Energies

Energy Value Units
SCF Done: -629.205031483 Eh
Zero-point correction 0.188986 Eh
Thermal correction to Energy 0.201562 Eh
Thermal correction to Enthalpy 0.202506 Eh
Thermal correction to Gibbs Free Energy 0.148987 Eh
Sum of electronic and zero-point Energies -629.016046 Eh
Sum of electronic and thermal Energies -629.003470 Eh
Sum of electronic and thermal Enthalpies -629.002526 Eh
Sum of electronic and thermal Free Energies -629.056045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9861 4.4263 -0.1774 5.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2795 -79.0565 -77.9205 -3.5898 6.6103 2.8126

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