GENERAL INFO

Title: 000243358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152520
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: -405.201793726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 0.3524 3.6527 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8505 -55.0260 -59.1863 1.4924 -7.3759 -2.5501

JOB |

Energies

Energy Value Units
SCF Done: -405.201735035 Eh
Zero-point correction 0.211282 Eh
Thermal correction to Energy 0.223173 Eh
Thermal correction to Enthalpy 0.224117 Eh
Thermal correction to Gibbs Free Energy 0.171793 Eh
Sum of electronic and zero-point Energies -404.990453 Eh
Sum of electronic and thermal Energies -404.978562 Eh
Sum of electronic and thermal Enthalpies -404.977618 Eh
Sum of electronic and thermal Free Energies -405.029942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4694 0.5254 -3.6411 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7790 -55.5138 -59.2046 -1.2298 -8.0894 2.0636

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