GENERAL INFO

Title: 000034030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21483
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: -709.810062724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3459 1.1728 0.7049 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0850 -84.6838 -96.2866 2.2485 -1.3847 -0.2695

JOB |

Energies

Energy Value Units
SCF Done: -709.810078553 Eh
Zero-point correction 0.273972 Eh
Thermal correction to Energy 0.289462 Eh
Thermal correction to Enthalpy 0.290406 Eh
Thermal correction to Gibbs Free Energy 0.231133 Eh
Sum of electronic and zero-point Energies -709.536106 Eh
Sum of electronic and thermal Energies -709.520617 Eh
Sum of electronic and thermal Enthalpies -709.519672 Eh
Sum of electronic and thermal Free Energies -709.578945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4162 1.0700 -0.8204 1.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9455 -86.5451 -96.2218 5.1035 -1.4820 -0.1163

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