GENERAL INFO

Title: 000081569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -401.796210014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 -1.8845 0.9549 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9739 -53.0105 -49.2030 -0.1657 -0.8785 2.2474

JOB |

Energies

Energy Value Units
SCF Done: -401.796196592 Eh
Zero-point correction 0.158610 Eh
Thermal correction to Energy 0.168765 Eh
Thermal correction to Enthalpy 0.169709 Eh
Thermal correction to Gibbs Free Energy 0.122630 Eh
Sum of electronic and zero-point Energies -401.637587 Eh
Sum of electronic and thermal Energies -401.627432 Eh
Sum of electronic and thermal Enthalpies -401.626487 Eh
Sum of electronic and thermal Free Energies -401.673567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2957 -1.5911 1.3853 2.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9271 -51.6001 -50.8450 0.0847 -0.6222 2.9699

Report data Creative Commons License
This HTML file Creative Commons License