GENERAL INFO

Title: 000099347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63571
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: -593.295617374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 3.3987 -1.6457 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0163 -79.8920 -79.0430 -0.7639 0.5867 1.6296

JOB |

Energies

Energy Value Units
SCF Done: -593.295637936 Eh
Zero-point correction 0.211015 Eh
Thermal correction to Energy 0.223419 Eh
Thermal correction to Enthalpy 0.224363 Eh
Thermal correction to Gibbs Free Energy 0.169867 Eh
Sum of electronic and zero-point Energies -593.084623 Eh
Sum of electronic and thermal Energies -593.072219 Eh
Sum of electronic and thermal Enthalpies -593.071275 Eh
Sum of electronic and thermal Free Energies -593.125771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 3.7980 0.0548 3.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7737 -80.8456 -77.9110 0.2438 0.1576 0.4936

Report data Creative Commons License
This HTML file Creative Commons License