GENERAL INFO

Title: 000201510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119518
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: -634.729706390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9953 -2.9602 1.8572 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5867 -92.8093 -88.3587 10.6921 -6.9007 0.9683

JOB |

Energies

Energy Value Units
SCF Done: -634.729758318 Eh
Zero-point correction 0.271093 Eh
Thermal correction to Energy 0.285263 Eh
Thermal correction to Enthalpy 0.286207 Eh
Thermal correction to Gibbs Free Energy 0.229976 Eh
Sum of electronic and zero-point Energies -634.458665 Eh
Sum of electronic and thermal Energies -634.444495 Eh
Sum of electronic and thermal Enthalpies -634.443551 Eh
Sum of electronic and thermal Free Energies -634.499782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0427 3.0572 1.6058 4.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4535 -93.0897 -88.0886 11.1630 5.7310 -0.4891

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