GENERAL INFO

Title: 000025685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.300543066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.4699 0.3722 0.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8656 -79.9621 -78.3100 -2.9650 0.3050 -6.2922

JOB |

Energies

Energy Value Units
SCF Done: -593.300504575 Eh
Zero-point correction 0.212466 Eh
Thermal correction to Energy 0.225585 Eh
Thermal correction to Enthalpy 0.226529 Eh
Thermal correction to Gibbs Free Energy 0.171171 Eh
Sum of electronic and zero-point Energies -593.088038 Eh
Sum of electronic and thermal Energies -593.074920 Eh
Sum of electronic and thermal Enthalpies -593.073975 Eh
Sum of electronic and thermal Free Energies -593.129334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.3863 -0.4641 0.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2793 -82.1046 -75.7074 3.4097 -0.7264 -5.5638

Report data Creative Commons License
This HTML file Creative Commons License