GENERAL INFO

Title: 000100495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -671.829974030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1201 0.0796 -0.0171 0.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5619 -86.7540 -93.5856 -4.5870 -0.2557 0.1134

JOB |

Energies

Energy Value Units
SCF Done: -671.829977762 Eh
Zero-point correction 0.268394 Eh
Thermal correction to Energy 0.284191 Eh
Thermal correction to Enthalpy 0.285135 Eh
Thermal correction to Gibbs Free Energy 0.221958 Eh
Sum of electronic and zero-point Energies -671.561583 Eh
Sum of electronic and thermal Energies -671.545787 Eh
Sum of electronic and thermal Enthalpies -671.544843 Eh
Sum of electronic and thermal Free Energies -671.608020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 0.0819 -0.0160 0.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3396 -86.9137 -93.5884 -4.2575 -0.1607 0.1318

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