GENERAL INFO

Title: 000155003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.546579212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1572 5.5994 -1.6027 6.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9166 -90.3019 -80.7344 7.6837 4.9960 -0.8933

JOB |

Energies

Energy Value Units
SCF Done: -632.546574118 Eh
Zero-point correction 0.238964 Eh
Thermal correction to Energy 0.253502 Eh
Thermal correction to Enthalpy 0.254446 Eh
Thermal correction to Gibbs Free Energy 0.196604 Eh
Sum of electronic and zero-point Energies -632.307610 Eh
Sum of electronic and thermal Energies -632.293072 Eh
Sum of electronic and thermal Enthalpies -632.292128 Eh
Sum of electronic and thermal Free Energies -632.349970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7927 5.6154 1.9573 6.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4920 -91.3159 -80.9486 -7.0896 4.5256 0.3371

Report data Creative Commons License
This HTML file Creative Commons License