GENERAL INFO

Title: 000086078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.199128968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4476 -0.0265 -3.8387 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4931 -97.2514 -103.3833 9.1622 -4.8239 -4.6983

JOB |

Energies

Energy Value Units
SCF Done: -786.199082538 Eh
Zero-point correction 0.297265 Eh
Thermal correction to Energy 0.316067 Eh
Thermal correction to Enthalpy 0.317011 Eh
Thermal correction to Gibbs Free Energy 0.248714 Eh
Sum of electronic and zero-point Energies -785.901817 Eh
Sum of electronic and thermal Energies -785.883016 Eh
Sum of electronic and thermal Enthalpies -785.882072 Eh
Sum of electronic and thermal Free Energies -785.950368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1695 1.1601 3.4961 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2295 -97.3755 -102.8837 -7.9808 -6.6663 4.2088

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