GENERAL INFO

Title: 000136843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -555.281315454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7728 -0.9082 -1.2585 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2778 -85.9853 -68.8480 -3.3334 1.3574 0.8554

JOB |

Energies

Energy Value Units
SCF Done: -555.281354208 Eh
Zero-point correction 0.209543 Eh
Thermal correction to Energy 0.220291 Eh
Thermal correction to Enthalpy 0.221235 Eh
Thermal correction to Gibbs Free Energy 0.172740 Eh
Sum of electronic and zero-point Energies -555.071812 Eh
Sum of electronic and thermal Energies -555.061064 Eh
Sum of electronic and thermal Enthalpies -555.060119 Eh
Sum of electronic and thermal Free Energies -555.108614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7744 -0.9833 -1.1966 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7626 -85.8524 -68.8989 -3.3054 1.4798 1.4409

Report data Creative Commons License
This HTML file Creative Commons License