GENERAL INFO

Title: 000007186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4643
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: -629.202955634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8038 -0.5371 -3.1013 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5648 -61.3782 -76.3272 2.5278 -10.1319 3.9746

JOB |

Energies

Energy Value Units
SCF Done: -629.202945603 Eh
Zero-point correction 0.188760 Eh
Thermal correction to Energy 0.201446 Eh
Thermal correction to Enthalpy 0.202390 Eh
Thermal correction to Gibbs Free Energy 0.147667 Eh
Sum of electronic and zero-point Energies -629.014185 Eh
Sum of electronic and thermal Energies -629.001500 Eh
Sum of electronic and thermal Enthalpies -629.000556 Eh
Sum of electronic and thermal Free Energies -629.055278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 -0.4902 -3.0162 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4721 -60.9149 -77.3108 1.3270 -9.9254 3.1008

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