GENERAL INFO

Title: 000040221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.685857146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 -3.5912 -0.3383 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1711 -87.5132 -88.6441 7.7611 2.4571 -3.2032

JOB |

Energies

Energy Value Units
SCF Done: -707.685853216 Eh
Zero-point correction 0.246057 Eh
Thermal correction to Energy 0.260372 Eh
Thermal correction to Enthalpy 0.261316 Eh
Thermal correction to Gibbs Free Energy 0.206376 Eh
Sum of electronic and zero-point Energies -707.439796 Eh
Sum of electronic and thermal Energies -707.425481 Eh
Sum of electronic and thermal Enthalpies -707.424537 Eh
Sum of electronic and thermal Free Energies -707.479478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 3.5827 0.3558 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9428 -87.7840 -88.6599 -7.9053 -2.5069 -3.2054

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