GENERAL INFO

Title: 000000849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.884091865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 -1.2704 -1.0651 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5811 -56.2545 -54.6483 -5.3775 -0.2865 -2.2799

JOB |

Energies

Energy Value Units
SCF Done: -439.884079141 Eh
Zero-point correction 0.168905 Eh
Thermal correction to Energy 0.177529 Eh
Thermal correction to Enthalpy 0.178473 Eh
Thermal correction to Gibbs Free Energy 0.135382 Eh
Sum of electronic and zero-point Energies -439.715174 Eh
Sum of electronic and thermal Energies -439.706550 Eh
Sum of electronic and thermal Enthalpies -439.705606 Eh
Sum of electronic and thermal Free Energies -439.748698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 1.1943 1.1767 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4366 -56.0641 -55.1371 5.2273 0.5847 -2.5746

Report data Creative Commons License
This HTML file Creative Commons License