GENERAL INFO

Title: 000185508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.528740981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1455 1.4994 1.8631 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3081 -48.5149 -56.2341 4.8078 3.5258 -2.5777

JOB |

Energies

Energy Value Units
SCF Done: -401.528747540 Eh
Zero-point correction 0.145010 Eh
Thermal correction to Energy 0.153469 Eh
Thermal correction to Enthalpy 0.154413 Eh
Thermal correction to Gibbs Free Energy 0.112055 Eh
Sum of electronic and zero-point Energies -401.383738 Eh
Sum of electronic and thermal Energies -401.375279 Eh
Sum of electronic and thermal Enthalpies -401.374335 Eh
Sum of electronic and thermal Free Energies -401.416693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1850 1.4013 1.9343 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1226 -48.5150 -56.4659 4.4451 3.3917 -2.2904

Report data Creative Commons License
This HTML file Creative Commons License