GENERAL INFO

Title: 000237194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2
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: -439.888382140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0549 5.1413 0.8215 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1342 -57.2562 -53.4550 7.9403 1.7087 -0.9661

JOB |

Energies

Energy Value Units
SCF Done: -439.888343470 Eh
Zero-point correction 0.167420 Eh
Thermal correction to Energy 0.177010 Eh
Thermal correction to Enthalpy 0.177955 Eh
Thermal correction to Gibbs Free Energy 0.132160 Eh
Sum of electronic and zero-point Energies -439.720923 Eh
Sum of electronic and thermal Energies -439.711333 Eh
Sum of electronic and thermal Enthalpies -439.710389 Eh
Sum of electronic and thermal Free Energies -439.756183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 -5.3774 0.4016 6.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5743 -59.1006 -53.2722 -8.5691 0.2852 0.5215

Report data Creative Commons License
This HTML file Creative Commons License