GENERAL INFO

Title: 000013052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10314
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: -629.198670713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5215 0.2149 0.5524 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0911 -72.5829 -75.6287 -3.8793 -0.8191 -0.6557

JOB |

Energies

Energy Value Units
SCF Done: -629.198691289 Eh
Zero-point correction 0.188255 Eh
Thermal correction to Energy 0.200973 Eh
Thermal correction to Enthalpy 0.201917 Eh
Thermal correction to Gibbs Free Energy 0.148127 Eh
Sum of electronic and zero-point Energies -629.010436 Eh
Sum of electronic and thermal Energies -628.997718 Eh
Sum of electronic and thermal Enthalpies -628.996774 Eh
Sum of electronic and thermal Free Energies -629.050565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5369 0.3216 0.4111 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6220 -72.1935 -75.7794 -3.5954 -0.8258 -0.7446

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