GENERAL INFO

Title: 000250460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO
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: -403.940146048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1862 -0.5385 -0.0748 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2561 -55.7548 -54.6929 1.4637 1.5612 0.7188

JOB |

Energies

Energy Value Units
SCF Done: -403.940144796 Eh
Zero-point correction 0.190946 Eh
Thermal correction to Energy 0.200309 Eh
Thermal correction to Enthalpy 0.201253 Eh
Thermal correction to Gibbs Free Energy 0.157070 Eh
Sum of electronic and zero-point Energies -403.749199 Eh
Sum of electronic and thermal Energies -403.739836 Eh
Sum of electronic and thermal Enthalpies -403.738891 Eh
Sum of electronic and thermal Free Energies -403.783075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1869 0.5391 0.0560 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2825 -55.7490 -54.7425 -1.4637 -1.5237 0.7223

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