GENERAL INFO

Title: 000238494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145461
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: -405.161349409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 2.5792 0.7500 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2727 -61.0032 -55.0933 -9.9337 1.5063 1.8619

JOB |

Energies

Energy Value Units
SCF Done: -405.161356534 Eh
Zero-point correction 0.210395 Eh
Thermal correction to Energy 0.222497 Eh
Thermal correction to Enthalpy 0.223441 Eh
Thermal correction to Gibbs Free Energy 0.170713 Eh
Sum of electronic and zero-point Energies -404.950961 Eh
Sum of electronic and thermal Energies -404.938860 Eh
Sum of electronic and thermal Enthalpies -404.937916 Eh
Sum of electronic and thermal Free Energies -404.990644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4974 -2.5941 -0.7246 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0406 -61.2881 -55.1728 10.0092 -1.5085 1.8780

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