GENERAL INFO

Title: 000296577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NO
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: -327.836607344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 -1.0182 1.4264 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6307 -45.1287 -46.2038 -0.2344 -2.5404 0.4937

JOB |

Energies

Energy Value Units
SCF Done: -327.836607056 Eh
Zero-point correction 0.177447 Eh
Thermal correction to Energy 0.187102 Eh
Thermal correction to Enthalpy 0.188046 Eh
Thermal correction to Gibbs Free Energy 0.142522 Eh
Sum of electronic and zero-point Energies -327.659160 Eh
Sum of electronic and thermal Energies -327.649505 Eh
Sum of electronic and thermal Enthalpies -327.648561 Eh
Sum of electronic and thermal Free Energies -327.694085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 1.6758 -0.2965 1.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7974 -44.7632 -44.5084 2.2850 1.4668 0.2458

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