GENERAL INFO

Title: 000143574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -326.583878360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 2.0761 1.9314 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0002 -45.3807 -44.5001 5.5698 1.9407 -0.2157

JOB |

Energies

Energy Value Units
SCF Done: -326.583878004 Eh
Zero-point correction 0.154181 Eh
Thermal correction to Energy 0.162880 Eh
Thermal correction to Enthalpy 0.163824 Eh
Thermal correction to Gibbs Free Energy 0.120686 Eh
Sum of electronic and zero-point Energies -326.429697 Eh
Sum of electronic and thermal Energies -326.420998 Eh
Sum of electronic and thermal Enthalpies -326.420054 Eh
Sum of electronic and thermal Free Energies -326.463192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0471 -2.1303 1.8671 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1455 -45.2194 -44.5403 5.7076 -1.7979 0.1952

Report data Creative Commons License
This HTML file Creative Commons License