GENERAL INFO

Title: 000101320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.428325284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 -2.0193 3.0607 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8507 -72.9857 -81.9500 -2.7694 7.5877 0.8210

JOB |

Energies

Energy Value Units
SCF Done: -557.428379551 Eh
Zero-point correction 0.234987 Eh
Thermal correction to Energy 0.248607 Eh
Thermal correction to Enthalpy 0.249552 Eh
Thermal correction to Gibbs Free Energy 0.194986 Eh
Sum of electronic and zero-point Energies -557.193393 Eh
Sum of electronic and thermal Energies -557.179772 Eh
Sum of electronic and thermal Enthalpies -557.178828 Eh
Sum of electronic and thermal Free Energies -557.233394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0581 2.3448 -2.8215 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8970 -72.4512 -82.4186 3.2716 -6.6083 1.3007

Report data Creative Commons License
This HTML file Creative Commons License