GENERAL INFO

Title: 000220639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO2
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: -401.744149627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2096 0.0784 1.3862 4.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2131 -50.3976 -48.8143 -0.8926 2.8449 -2.2596

JOB |

Energies

Energy Value Units
SCF Done: -401.744141361 Eh
Zero-point correction 0.159813 Eh
Thermal correction to Energy 0.169578 Eh
Thermal correction to Enthalpy 0.170522 Eh
Thermal correction to Gibbs Free Energy 0.122588 Eh
Sum of electronic and zero-point Energies -401.584328 Eh
Sum of electronic and thermal Energies -401.574563 Eh
Sum of electronic and thermal Enthalpies -401.573619 Eh
Sum of electronic and thermal Free Energies -401.621553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1866 -1.2246 0.7889 4.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8102 -51.7525 -47.5804 2.0791 -2.5599 -1.1962

Report data Creative Commons License
This HTML file Creative Commons License