GENERAL INFO

Title: 000010973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6233
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: -401.850080262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4926 -2.3709 -1.0597 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9666 -50.0565 -49.9399 -9.5115 -2.9147 -0.3241

JOB |

Energies

Energy Value Units
SCF Done: -401.850077596 Eh
Zero-point correction 0.160595 Eh
Thermal correction to Energy 0.170505 Eh
Thermal correction to Enthalpy 0.171450 Eh
Thermal correction to Gibbs Free Energy 0.124885 Eh
Sum of electronic and zero-point Energies -401.689482 Eh
Sum of electronic and thermal Energies -401.679572 Eh
Sum of electronic and thermal Enthalpies -401.678628 Eh
Sum of electronic and thermal Free Energies -401.725192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 2.3911 -1.0477 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4241 -50.7521 -49.9651 -9.4315 2.8313 0.4950

Report data Creative Commons License
This HTML file Creative Commons License