GENERAL INFO

Title: 000241611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.176747633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8362 4.0884 0.6330 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8958 -73.2778 -79.4610 -18.2707 -1.3865 0.2248

JOB |

Energies

Energy Value Units
SCF Done: -629.176748111 Eh
Zero-point correction 0.188183 Eh
Thermal correction to Energy 0.200907 Eh
Thermal correction to Enthalpy 0.201852 Eh
Thermal correction to Gibbs Free Energy 0.149152 Eh
Sum of electronic and zero-point Energies -628.988565 Eh
Sum of electronic and thermal Energies -628.975841 Eh
Sum of electronic and thermal Enthalpies -628.974897 Eh
Sum of electronic and thermal Free Energies -629.027596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1381 3.9891 -0.0004 4.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1861 -70.3245 -79.4857 -18.1707 -0.0023 0.0002

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