GENERAL INFO

Title: 000088006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56796
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: -632.551634360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 1.4080 4.3340 4.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6990 -82.1880 -84.0054 4.3507 0.3460 -8.7098

JOB |

Energies

Energy Value Units
SCF Done: -632.551657836 Eh
Zero-point correction 0.239067 Eh
Thermal correction to Energy 0.253772 Eh
Thermal correction to Enthalpy 0.254716 Eh
Thermal correction to Gibbs Free Energy 0.196416 Eh
Sum of electronic and zero-point Energies -632.312591 Eh
Sum of electronic and thermal Energies -632.297886 Eh
Sum of electronic and thermal Enthalpies -632.296941 Eh
Sum of electronic and thermal Free Energies -632.355242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 1.5166 -4.3385 4.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3679 -82.9067 -84.0349 -3.8225 -0.8101 9.3149

Report data Creative Commons License
This HTML file Creative Commons License