GENERAL INFO

Title: 000057117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -689.979053456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 -2.4724 0.9851 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7146 -83.1042 -99.4015 0.2205 -2.1771 6.4893

JOB |

Energies

Energy Value Units
SCF Done: -689.979067700 Eh
Zero-point correction 0.285872 Eh
Thermal correction to Energy 0.302258 Eh
Thermal correction to Enthalpy 0.303202 Eh
Thermal correction to Gibbs Free Energy 0.241992 Eh
Sum of electronic and zero-point Energies -689.693196 Eh
Sum of electronic and thermal Energies -689.676810 Eh
Sum of electronic and thermal Enthalpies -689.675866 Eh
Sum of electronic and thermal Free Energies -689.737075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2480 1.8226 1.8414 2.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1693 -80.9251 -100.6941 -1.1739 3.7947 2.3420

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