GENERAL INFO

Title: 000250137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.226082558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5344 4.0985 -0.0065 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7308 -111.8022 -96.4982 -3.8785 0.0181 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -713.226084798 Eh
Zero-point correction 0.327411 Eh
Thermal correction to Energy 0.344156 Eh
Thermal correction to Enthalpy 0.345100 Eh
Thermal correction to Gibbs Free Energy 0.280807 Eh
Sum of electronic and zero-point Energies -712.898674 Eh
Sum of electronic and thermal Energies -712.881929 Eh
Sum of electronic and thermal Enthalpies -712.880984 Eh
Sum of electronic and thermal Free Energies -712.945278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6662 -4.0791 -0.0002 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4357 -111.7566 -96.4987 3.6242 -0.0102 0.0029

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