GENERAL INFO

Title: 000160196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -611.480012354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4333 0.7898 -0.8063 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8451 -76.9412 -87.0410 2.3273 -1.6054 -1.8469

JOB |

Energies

Energy Value Units
SCF Done: -611.479992496 Eh
Zero-point correction 0.230154 Eh
Thermal correction to Energy 0.243580 Eh
Thermal correction to Enthalpy 0.244524 Eh
Thermal correction to Gibbs Free Energy 0.189761 Eh
Sum of electronic and zero-point Energies -611.249838 Eh
Sum of electronic and thermal Energies -611.236413 Eh
Sum of electronic and thermal Enthalpies -611.235468 Eh
Sum of electronic and thermal Free Energies -611.290231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3225 1.1626 -0.4771 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6262 -77.3902 -87.0875 1.9129 -1.0978 1.6611

Report data Creative Commons License
This HTML file Creative Commons License