GENERAL INFO

Title: 000022720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17957
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: -327.844570682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0677 -0.5075 0.0004 1.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9740 -43.9590 -42.8684 -7.0127 -0.0348 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -327.844568895 Eh
Zero-point correction 0.178509 Eh
Thermal correction to Energy 0.188261 Eh
Thermal correction to Enthalpy 0.189206 Eh
Thermal correction to Gibbs Free Energy 0.143430 Eh
Sum of electronic and zero-point Energies -327.666060 Eh
Sum of electronic and thermal Energies -327.656307 Eh
Sum of electronic and thermal Enthalpies -327.655363 Eh
Sum of electronic and thermal Free Energies -327.701139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0754 0.4909 0.0027 1.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8109 -44.1671 -42.8684 -7.1010 0.0087 0.0013

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