GENERAL INFO

Title: 000215973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.882096181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3217 0.4728 0.3973 10.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6237 -61.2902 -67.3628 -1.3243 1.7160 1.7508

JOB |

Energies

Energy Value Units
SCF Done: -520.882079582 Eh
Zero-point correction 0.265120 Eh
Thermal correction to Energy 0.279002 Eh
Thermal correction to Enthalpy 0.279946 Eh
Thermal correction to Gibbs Free Energy 0.223473 Eh
Sum of electronic and zero-point Energies -520.616960 Eh
Sum of electronic and thermal Energies -520.603077 Eh
Sum of electronic and thermal Enthalpies -520.602133 Eh
Sum of electronic and thermal Free Energies -520.658607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4948 -0.5083 -0.5618 9.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9218 -60.8477 -67.8781 0.5972 -0.6939 -0.2547

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