GENERAL INFO

Title: 000267179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165324
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: -591.175595368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2334 -0.1588 -0.0086 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1471 -64.1789 -68.6215 6.9275 0.1160 -3.5951

JOB |

Energies

Energy Value Units
SCF Done: -591.175572572 Eh
Zero-point correction 0.182623 Eh
Thermal correction to Energy 0.194677 Eh
Thermal correction to Enthalpy 0.195621 Eh
Thermal correction to Gibbs Free Energy 0.144350 Eh
Sum of electronic and zero-point Energies -590.992950 Eh
Sum of electronic and thermal Energies -590.980896 Eh
Sum of electronic and thermal Enthalpies -590.979951 Eh
Sum of electronic and thermal Free Energies -591.031222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2341 0.1445 0.0578 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4410 -63.1436 -69.4714 6.8251 0.1929 2.3437

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