GENERAL INFO

Title: 000026238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17083
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: -746.953008369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8875 3.6001 0.3580 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2396 -88.0863 -98.7749 1.4516 0.1242 1.8674

JOB |

Energies

Energy Value Units
SCF Done: -746.953004513 Eh
Zero-point correction 0.271299 Eh
Thermal correction to Energy 0.288704 Eh
Thermal correction to Enthalpy 0.289649 Eh
Thermal correction to Gibbs Free Energy 0.224506 Eh
Sum of electronic and zero-point Energies -746.681705 Eh
Sum of electronic and thermal Energies -746.664300 Eh
Sum of electronic and thermal Enthalpies -746.663356 Eh
Sum of electronic and thermal Free Energies -746.728499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -3.7644 0.0290 4.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3103 -86.7883 -99.0447 -3.3194 0.1681 0.1412

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