GENERAL INFO

Title: 000064808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38857
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: -593.303627815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -0.8013 0.9127 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4836 -75.5624 -77.5120 1.4967 2.3578 -2.3228

JOB |

Energies

Energy Value Units
SCF Done: -593.303635395 Eh
Zero-point correction 0.212004 Eh
Thermal correction to Energy 0.225091 Eh
Thermal correction to Enthalpy 0.226035 Eh
Thermal correction to Gibbs Free Energy 0.171352 Eh
Sum of electronic and zero-point Energies -593.091631 Eh
Sum of electronic and thermal Energies -593.078544 Eh
Sum of electronic and thermal Enthalpies -593.077600 Eh
Sum of electronic and thermal Free Energies -593.132283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -0.4431 -1.1735 1.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5559 -77.6718 -75.3340 -1.9348 1.8579 2.3419

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