GENERAL INFO

Title: 000000249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -327.001348832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1679 -0.0306 2.3708 4.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8600 -35.2768 -37.5635 -0.5771 5.2660 -1.2904

JOB |

Energies

Energy Value Units
SCF Done: -327.001398198 Eh
Zero-point correction 0.168992 Eh
Thermal correction to Energy 0.177604 Eh
Thermal correction to Enthalpy 0.178548 Eh
Thermal correction to Gibbs Free Energy 0.136846 Eh
Sum of electronic and zero-point Energies -326.832406 Eh
Sum of electronic and thermal Energies -326.823794 Eh
Sum of electronic and thermal Enthalpies -326.822850 Eh
Sum of electronic and thermal Free Energies -326.864552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8701 2.4198 0.0036 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2605 -34.3811 -35.5078 5.5822 0.0031 -0.0019

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