GENERAL INFO

Title: 000017916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -327.833446991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 0.8944 0.6735 1.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1995 -44.3596 -45.8272 3.7479 6.0887 -0.7672

JOB |

Energies

Energy Value Units
SCF Done: -327.833444283 Eh
Zero-point correction 0.177593 Eh
Thermal correction to Energy 0.187202 Eh
Thermal correction to Enthalpy 0.188146 Eh
Thermal correction to Gibbs Free Energy 0.142944 Eh
Sum of electronic and zero-point Energies -327.655852 Eh
Sum of electronic and thermal Energies -327.646242 Eh
Sum of electronic and thermal Enthalpies -327.645298 Eh
Sum of electronic and thermal Free Energies -327.690500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3107 0.7059 -0.8695 1.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0459 -44.0829 -46.3111 -2.2649 6.7249 0.2985

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