GENERAL INFO

Title: 000041221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.372802640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 1.3303 0.8344 1.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4057 -72.7810 -82.6569 5.8072 -1.8432 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -557.372809428 Eh
Zero-point correction 0.236769 Eh
Thermal correction to Energy 0.248973 Eh
Thermal correction to Enthalpy 0.249917 Eh
Thermal correction to Gibbs Free Energy 0.198915 Eh
Sum of electronic and zero-point Energies -557.136041 Eh
Sum of electronic and thermal Energies -557.123837 Eh
Sum of electronic and thermal Enthalpies -557.122892 Eh
Sum of electronic and thermal Free Energies -557.173895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -1.3365 0.8247 1.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3735 -72.8405 -82.6989 5.8432 1.7515 0.1252

Report data Creative Commons License
This HTML file Creative Commons License