GENERAL INFO

Title: 000192886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114385
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: -706.488092643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8120 0.9189 2.2427 2.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6782 -78.4953 -94.0370 -11.3364 -4.2149 8.9119

JOB |

Energies

Energy Value Units
SCF Done: -706.488084874 Eh
Zero-point correction 0.223728 Eh
Thermal correction to Energy 0.237442 Eh
Thermal correction to Enthalpy 0.238387 Eh
Thermal correction to Gibbs Free Energy 0.183718 Eh
Sum of electronic and zero-point Energies -706.264357 Eh
Sum of electronic and thermal Energies -706.250642 Eh
Sum of electronic and thermal Enthalpies -706.249698 Eh
Sum of electronic and thermal Free Energies -706.304366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9292 -1.1223 2.1000 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4246 -76.5955 -95.6122 -12.2335 2.5264 -6.9495

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