GENERAL INFO

Title: 000138457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -477.840452250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6832 0.5262 2.3638 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0233 -60.3805 -58.7818 -0.0471 7.1933 -0.0403

JOB |

Energies

Energy Value Units
SCF Done: -477.840474402 Eh
Zero-point correction 0.173115 Eh
Thermal correction to Energy 0.182768 Eh
Thermal correction to Enthalpy 0.183713 Eh
Thermal correction to Gibbs Free Energy 0.136837 Eh
Sum of electronic and zero-point Energies -477.667359 Eh
Sum of electronic and thermal Energies -477.657706 Eh
Sum of electronic and thermal Enthalpies -477.656762 Eh
Sum of electronic and thermal Free Energies -477.703637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6646 -0.5924 2.3770 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7608 -60.2821 -59.0510 0.0947 -7.3054 -0.4447

Report data Creative Commons License
This HTML file Creative Commons License