GENERAL INFO

Title: 000136406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.927250390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8709 0.0479 -3.6608 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4029 -59.0022 -67.0221 0.1375 -10.2166 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -478.927262081 Eh
Zero-point correction 0.178874 Eh
Thermal correction to Energy 0.189444 Eh
Thermal correction to Enthalpy 0.190389 Eh
Thermal correction to Gibbs Free Energy 0.142283 Eh
Sum of electronic and zero-point Energies -478.748388 Eh
Sum of electronic and thermal Energies -478.737818 Eh
Sum of electronic and thermal Enthalpies -478.736873 Eh
Sum of electronic and thermal Free Energies -478.784979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7575 -0.0605 3.6858 3.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6520 -59.0027 -67.9183 -0.1695 9.7802 0.0077

Report data Creative Commons License
This HTML file Creative Commons License