GENERAL INFO

Title: 000294722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.043191390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1142 2.9919 -2.4036 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9666 -70.4495 -73.5507 8.1996 -14.6479 3.3193

JOB |

Energies

Energy Value Units
SCF Done: -591.043195790 Eh
Zero-point correction 0.179757 Eh
Thermal correction to Energy 0.192706 Eh
Thermal correction to Enthalpy 0.193650 Eh
Thermal correction to Gibbs Free Energy 0.138701 Eh
Sum of electronic and zero-point Energies -590.863439 Eh
Sum of electronic and thermal Energies -590.850490 Eh
Sum of electronic and thermal Enthalpies -590.849546 Eh
Sum of electronic and thermal Free Energies -590.904494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8649 3.0805 0.0032 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4035 -68.7491 -68.6582 -12.8465 -5.4947 0.6973

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