GENERAL INFO

Title: 000034067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.820215880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8720 1.5367 1.7485 4.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4547 -89.8841 -94.3615 -3.6251 0.5663 2.4905

JOB |

Energies

Energy Value Units
SCF Done: -709.820208052 Eh
Zero-point correction 0.272086 Eh
Thermal correction to Energy 0.288504 Eh
Thermal correction to Enthalpy 0.289448 Eh
Thermal correction to Gibbs Free Energy 0.228186 Eh
Sum of electronic and zero-point Energies -709.548122 Eh
Sum of electronic and thermal Energies -709.531704 Eh
Sum of electronic and thermal Enthalpies -709.530760 Eh
Sum of electronic and thermal Free Energies -709.592022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7732 -1.8461 1.6639 4.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5547 -90.4742 -94.5783 -4.4854 -0.5242 -2.3902

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