GENERAL INFO

Title: 000133460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68341
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: -709.801136422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 0.1658 -1.8659 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6880 -89.0819 -97.2291 -0.3732 8.8563 -2.9096

JOB |

Energies

Energy Value Units
SCF Done: -709.801180606 Eh
Zero-point correction 0.271789 Eh
Thermal correction to Energy 0.288654 Eh
Thermal correction to Enthalpy 0.289599 Eh
Thermal correction to Gibbs Free Energy 0.227624 Eh
Sum of electronic and zero-point Energies -709.529392 Eh
Sum of electronic and thermal Energies -709.512526 Eh
Sum of electronic and thermal Enthalpies -709.511582 Eh
Sum of electronic and thermal Free Energies -709.573557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 0.2067 1.8613 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5274 -88.8117 -97.8465 1.4021 8.2220 3.5719

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