GENERAL INFO

Title: 000017960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15803
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: -707.640716880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 0.2332 0.7581 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6714 -92.0356 -89.9871 3.7892 4.9013 1.0447

JOB |

Energies

Energy Value Units
SCF Done: -707.640716560 Eh
Zero-point correction 0.245466 Eh
Thermal correction to Energy 0.260065 Eh
Thermal correction to Enthalpy 0.261009 Eh
Thermal correction to Gibbs Free Energy 0.202755 Eh
Sum of electronic and zero-point Energies -707.395250 Eh
Sum of electronic and thermal Energies -707.380651 Eh
Sum of electronic and thermal Enthalpies -707.379707 Eh
Sum of electronic and thermal Free Energies -707.437962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2133 0.2081 -0.7634 0.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7294 -92.0685 -89.7168 -3.6935 5.1584 -1.0562

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