GENERAL INFO

Title: 000117326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89599
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: -327.854577238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 2.2712 -0.4381 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1127 -49.7734 -43.7131 -0.0884 -5.0400 0.7647

JOB |

Energies

Energy Value Units
SCF Done: -327.854519844 Eh
Zero-point correction 0.177394 Eh
Thermal correction to Energy 0.187148 Eh
Thermal correction to Enthalpy 0.188093 Eh
Thermal correction to Gibbs Free Energy 0.142947 Eh
Sum of electronic and zero-point Energies -327.677126 Eh
Sum of electronic and thermal Energies -327.667372 Eh
Sum of electronic and thermal Enthalpies -327.666427 Eh
Sum of electronic and thermal Free Energies -327.711573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3533 1.9396 0.5815 2.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7398 -49.6022 -44.4108 -0.9090 -5.2633 0.4468

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