GENERAL INFO

Title: 000078005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.037014523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 3.4397 -0.2658 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5464 -53.0555 -56.8107 -5.3395 -0.4743 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -441.036972537 Eh
Zero-point correction 0.187402 Eh
Thermal correction to Energy 0.198681 Eh
Thermal correction to Enthalpy 0.199626 Eh
Thermal correction to Gibbs Free Energy 0.149126 Eh
Sum of electronic and zero-point Energies -440.849571 Eh
Sum of electronic and thermal Energies -440.838291 Eh
Sum of electronic and thermal Enthalpies -440.837347 Eh
Sum of electronic and thermal Free Energies -440.887847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3649 3.4404 -0.4450 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2014 -53.4634 -56.9568 -5.5748 0.0235 0.9386

Report data Creative Commons License
This HTML file Creative Commons License