GENERAL INFO

Title: 000099579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.368219338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6792 -2.8623 0.0213 4.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4512 -90.3243 -109.4518 0.7456 -0.9124 -2.0446

JOB |

Energies

Energy Value Units
SCF Done: -825.368199156 Eh
Zero-point correction 0.324905 Eh
Thermal correction to Energy 0.345320 Eh
Thermal correction to Enthalpy 0.346264 Eh
Thermal correction to Gibbs Free Energy 0.274047 Eh
Sum of electronic and zero-point Energies -825.043294 Eh
Sum of electronic and thermal Energies -825.022879 Eh
Sum of electronic and thermal Enthalpies -825.021935 Eh
Sum of electronic and thermal Free Energies -825.094153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4586 3.0450 0.7054 4.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7637 -90.5421 -109.3405 0.3904 0.7668 2.4912

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