GENERAL INFO

Title: 000030997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 1
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: -634.721325310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2539 -3.6339 2.0080 4.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7934 -98.7367 -81.3278 -13.9156 5.5972 2.4232

JOB |

Energies

Energy Value Units
SCF Done: -634.721290776 Eh
Zero-point correction 0.271209 Eh
Thermal correction to Energy 0.285252 Eh
Thermal correction to Enthalpy 0.286196 Eh
Thermal correction to Gibbs Free Energy 0.230375 Eh
Sum of electronic and zero-point Energies -634.450081 Eh
Sum of electronic and thermal Energies -634.436039 Eh
Sum of electronic and thermal Enthalpies -634.435095 Eh
Sum of electronic and thermal Free Energies -634.490916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2360 3.6305 -2.0340 4.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5024 -99.1533 -81.5125 13.8873 -5.7086 2.7281

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