GENERAL INFO

Title: 000000951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.124406637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 -3.0446 -4.3221 5.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2581 -68.4149 -76.7453 5.9508 -4.7051 -0.3952

JOB |

Energies

Energy Value Units
SCF Done: -591.124444453 Eh
Zero-point correction 0.182384 Eh
Thermal correction to Energy 0.194370 Eh
Thermal correction to Enthalpy 0.195314 Eh
Thermal correction to Gibbs Free Energy 0.144264 Eh
Sum of electronic and zero-point Energies -590.942061 Eh
Sum of electronic and thermal Energies -590.930075 Eh
Sum of electronic and thermal Enthalpies -590.929131 Eh
Sum of electronic and thermal Free Energies -590.980180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 -4.7378 2.3389 5.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1724 -69.7415 -74.6889 -3.1675 -6.3246 3.3184

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