GENERAL INFO

Title: 000224982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.133886725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6584 -1.1469 -2.9843 5.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8480 -72.5419 -86.2444 -0.4742 -3.6208 -2.5002

JOB |

Energies

Energy Value Units
SCF Done: -667.133936217 Eh
Zero-point correction 0.191308 Eh
Thermal correction to Energy 0.205130 Eh
Thermal correction to Enthalpy 0.206074 Eh
Thermal correction to Gibbs Free Energy 0.149227 Eh
Sum of electronic and zero-point Energies -666.942628 Eh
Sum of electronic and thermal Energies -666.928807 Eh
Sum of electronic and thermal Enthalpies -666.927862 Eh
Sum of electronic and thermal Free Energies -666.984709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7524 -1.8516 2.4304 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3438 -74.1174 -83.3412 0.6112 -2.6705 4.9816

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