GENERAL INFO

Title: 000254199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.898273998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -1.3847 -0.3535 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4994 -51.9034 -51.6203 1.5780 1.8017 -4.2096

JOB |

Energies

Energy Value Units
SCF Done: -365.898283752 Eh
Zero-point correction 0.184534 Eh
Thermal correction to Energy 0.193588 Eh
Thermal correction to Enthalpy 0.194533 Eh
Thermal correction to Gibbs Free Energy 0.151515 Eh
Sum of electronic and zero-point Energies -365.713750 Eh
Sum of electronic and thermal Energies -365.704695 Eh
Sum of electronic and thermal Enthalpies -365.703751 Eh
Sum of electronic and thermal Free Energies -365.746769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0857 0.8557 0.7005 1.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2047 -48.9380 -54.9877 1.2017 0.6525 -3.3302

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