GENERAL INFO

Title: 000002466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.898132025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7305 3.4151 2.4664 5.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0166 -92.9479 -96.5419 -3.5984 -7.9909 4.3486

JOB |

Energies

Energy Value Units
SCF Done: -746.898112097 Eh
Zero-point correction 0.270567 Eh
Thermal correction to Energy 0.287789 Eh
Thermal correction to Enthalpy 0.288733 Eh
Thermal correction to Gibbs Free Energy 0.222821 Eh
Sum of electronic and zero-point Energies -746.627545 Eh
Sum of electronic and thermal Energies -746.610323 Eh
Sum of electronic and thermal Enthalpies -746.609379 Eh
Sum of electronic and thermal Free Energies -746.675291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -3.9726 -1.1875 5.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0420 -91.0373 -98.5382 6.3652 6.5744 2.5067

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