GENERAL INFO

Title: 000090395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.278821491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0928 4.1508 -1.0715 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3285 -74.2922 -79.7245 5.4190 4.0653 -2.2898

JOB |

Energies

Energy Value Units
SCF Done: -593.278818184 Eh
Zero-point correction 0.210987 Eh
Thermal correction to Energy 0.224296 Eh
Thermal correction to Enthalpy 0.225240 Eh
Thermal correction to Gibbs Free Energy 0.169825 Eh
Sum of electronic and zero-point Energies -593.067831 Eh
Sum of electronic and thermal Energies -593.054522 Eh
Sum of electronic and thermal Enthalpies -593.053578 Eh
Sum of electronic and thermal Free Energies -593.108994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -4.1613 0.9984 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8481 -74.5361 -79.8553 -5.9348 -3.9508 -2.1843

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