GENERAL INFO

Title: 000001614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/791
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: -593.263240223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 0.0266 1.0561 1.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7700 -74.6447 -79.4326 -4.3917 -7.9504 -0.3088

JOB |

Energies

Energy Value Units
SCF Done: -593.263204308 Eh
Zero-point correction 0.212049 Eh
Thermal correction to Energy 0.223879 Eh
Thermal correction to Enthalpy 0.224823 Eh
Thermal correction to Gibbs Free Energy 0.173349 Eh
Sum of electronic and zero-point Energies -593.051155 Eh
Sum of electronic and thermal Energies -593.039325 Eh
Sum of electronic and thermal Enthalpies -593.038381 Eh
Sum of electronic and thermal Free Energies -593.089855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0697 -0.0435 -1.0563 1.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5266 -74.7346 -79.5691 3.8183 -8.0911 0.0803

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