GENERAL INFO

Title: 000073562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 3
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: -629.185960129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1695 -1.7509 0.6027 3.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2023 -65.5977 -75.2548 6.8348 -1.4814 -1.3623

JOB |

Energies

Energy Value Units
SCF Done: -629.185930369 Eh
Zero-point correction 0.187780 Eh
Thermal correction to Energy 0.200659 Eh
Thermal correction to Enthalpy 0.201604 Eh
Thermal correction to Gibbs Free Energy 0.147367 Eh
Sum of electronic and zero-point Energies -628.998151 Eh
Sum of electronic and thermal Energies -628.985271 Eh
Sum of electronic and thermal Enthalpies -628.984327 Eh
Sum of electronic and thermal Free Energies -629.038563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0592 -1.8550 -0.8198 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7748 -66.4797 -75.2538 -7.2659 -2.3189 1.5802

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