GENERAL INFO

Title: 000278565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176857
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: -365.908812278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6038 -0.6074 -0.8839 1.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1497 -47.3022 -55.9717 -1.0436 1.1137 0.8361

JOB |

Energies

Energy Value Units
SCF Done: -365.908833550 Eh
Zero-point correction 0.185427 Eh
Thermal correction to Energy 0.194308 Eh
Thermal correction to Enthalpy 0.195252 Eh
Thermal correction to Gibbs Free Energy 0.152551 Eh
Sum of electronic and zero-point Energies -365.723406 Eh
Sum of electronic and thermal Energies -365.714526 Eh
Sum of electronic and thermal Enthalpies -365.713582 Eh
Sum of electronic and thermal Free Energies -365.756283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4349 0.4305 1.2165 1.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4554 -48.2181 -54.7146 1.5807 -2.1761 2.4973

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