GENERAL INFO

Title: 000144317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77308
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: -706.417699188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 2.2757 -0.5386 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6085 -89.6573 -86.0992 20.7205 4.8920 2.7329

JOB |

Energies

Energy Value Units
SCF Done: -706.417745091 Eh
Zero-point correction 0.218116 Eh
Thermal correction to Energy 0.234370 Eh
Thermal correction to Enthalpy 0.235315 Eh
Thermal correction to Gibbs Free Energy 0.173758 Eh
Sum of electronic and zero-point Energies -706.199629 Eh
Sum of electronic and thermal Energies -706.183375 Eh
Sum of electronic and thermal Enthalpies -706.182431 Eh
Sum of electronic and thermal Free Energies -706.243987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9581 0.8364 -0.0037 5.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8746 -77.4267 -87.7119 -17.4341 4.1862 -0.3681

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