GENERAL INFO

Title: 000231263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.934202375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7535 2.1682 -4.7714 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2575 -109.9746 -102.7088 5.6202 -7.5892 12.3314

JOB |

Energies

Energy Value Units
SCF Done: -746.934272563 Eh
Zero-point correction 0.273697 Eh
Thermal correction to Energy 0.289901 Eh
Thermal correction to Enthalpy 0.290845 Eh
Thermal correction to Gibbs Free Energy 0.228127 Eh
Sum of electronic and zero-point Energies -746.660576 Eh
Sum of electronic and thermal Energies -746.644372 Eh
Sum of electronic and thermal Enthalpies -746.643428 Eh
Sum of electronic and thermal Free Energies -746.706145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8227 4.6351 -2.4242 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0401 -112.1180 -92.6193 15.7275 -1.8469 -2.7333

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