GENERAL INFO

Title: 000187060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -705.309377303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2316 3.3417 1.8290 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0576 -83.8072 -88.4757 -6.3389 1.3443 -4.0541

JOB |

Energies

Energy Value Units
SCF Done: -705.309409882 Eh
Zero-point correction 0.198993 Eh
Thermal correction to Energy 0.213068 Eh
Thermal correction to Enthalpy 0.214012 Eh
Thermal correction to Gibbs Free Energy 0.156134 Eh
Sum of electronic and zero-point Energies -705.110417 Eh
Sum of electronic and thermal Energies -705.096342 Eh
Sum of electronic and thermal Enthalpies -705.095398 Eh
Sum of electronic and thermal Free Energies -705.153276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 3.6440 1.3726 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7056 -85.1727 -87.8258 -6.0476 2.3747 -4.1727

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