GENERAL INFO

Title: 000218530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.687253796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8154 -3.7707 -0.7987 4.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8574 -74.7135 -70.2087 13.4821 1.7257 -0.5975

JOB |

Energies

Energy Value Units
SCF Done: -483.687261681 Eh
Zero-point correction 0.268349 Eh
Thermal correction to Energy 0.282480 Eh
Thermal correction to Enthalpy 0.283424 Eh
Thermal correction to Gibbs Free Energy 0.225785 Eh
Sum of electronic and zero-point Energies -483.418913 Eh
Sum of electronic and thermal Energies -483.404782 Eh
Sum of electronic and thermal Enthalpies -483.403838 Eh
Sum of electronic and thermal Free Energies -483.461476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9068 3.7068 0.8806 4.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8955 -74.0537 -70.3352 -13.7529 -2.1505 -0.9383

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