GENERAL INFO

Title: 000228075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.199929950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7626 -0.6917 -3.4680 3.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4335 -57.1983 -54.5472 0.6550 7.5561 -2.5603

JOB |

Energies

Energy Value Units
SCF Done: -405.199920575 Eh
Zero-point correction 0.211227 Eh
Thermal correction to Energy 0.222780 Eh
Thermal correction to Enthalpy 0.223725 Eh
Thermal correction to Gibbs Free Energy 0.174480 Eh
Sum of electronic and zero-point Energies -404.988694 Eh
Sum of electronic and thermal Energies -404.977140 Eh
Sum of electronic and thermal Enthalpies -404.976196 Eh
Sum of electronic and thermal Free Energies -405.025441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 1.1190 -3.4166 3.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0385 -57.7351 -54.7382 1.6072 -7.9979 1.9087

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