GENERAL INFO

Title: 000081559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -706.515904705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 0.3335 2.2187 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4922 -80.5182 -99.3486 -4.3892 3.7560 -5.1017

JOB |

Energies

Energy Value Units
SCF Done: -706.515897179 Eh
Zero-point correction 0.221985 Eh
Thermal correction to Energy 0.236899 Eh
Thermal correction to Enthalpy 0.237843 Eh
Thermal correction to Gibbs Free Energy 0.176263 Eh
Sum of electronic and zero-point Energies -706.293912 Eh
Sum of electronic and thermal Energies -706.278998 Eh
Sum of electronic and thermal Enthalpies -706.278054 Eh
Sum of electronic and thermal Free Energies -706.339634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1239 1.1589 1.9179 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2611 -83.4554 -96.6535 -5.5229 -1.0484 -8.0848

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