GENERAL INFO

Title: 000190211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116573
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: -629.082397816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5622 -0.0003 1.5784 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6221 -66.7644 -81.1375 -0.0009 5.0388 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -629.082396204 Eh
Zero-point correction 0.184800 Eh
Thermal correction to Energy 0.197516 Eh
Thermal correction to Enthalpy 0.198460 Eh
Thermal correction to Gibbs Free Energy 0.142525 Eh
Sum of electronic and zero-point Energies -628.897596 Eh
Sum of electronic and thermal Energies -628.884880 Eh
Sum of electronic and thermal Enthalpies -628.883936 Eh
Sum of electronic and thermal Free Energies -628.939871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5508 0.0002 -1.6110 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0964 -66.7645 -81.1794 0.0006 -4.9400 -0.0003

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