GENERAL INFO

Title: 000045539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31731
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: -593.280698028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2487 -1.9571 0.6918 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1429 -65.2905 -81.6527 -3.2088 -2.0090 0.3689

JOB |

Energies

Energy Value Units
SCF Done: -593.280665676 Eh
Zero-point correction 0.212507 Eh
Thermal correction to Energy 0.224589 Eh
Thermal correction to Enthalpy 0.225533 Eh
Thermal correction to Gibbs Free Energy 0.175257 Eh
Sum of electronic and zero-point Energies -593.068159 Eh
Sum of electronic and thermal Energies -593.056077 Eh
Sum of electronic and thermal Enthalpies -593.055132 Eh
Sum of electronic and thermal Free Energies -593.105408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1960 2.0423 0.6913 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3497 -65.7071 -81.7096 -4.0031 1.8692 -0.0214

Report data Creative Commons License
This HTML file Creative Commons License