GENERAL INFO

Title: 000081412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50005
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: -593.312958677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9631 -4.7617 0.3646 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7586 -70.7196 -80.1930 -6.2404 -0.4822 -0.8472

JOB |

Energies

Energy Value Units
SCF Done: -593.312972806 Eh
Zero-point correction 0.211103 Eh
Thermal correction to Energy 0.224808 Eh
Thermal correction to Enthalpy 0.225752 Eh
Thermal correction to Gibbs Free Energy 0.170018 Eh
Sum of electronic and zero-point Energies -593.101870 Eh
Sum of electronic and thermal Energies -593.088165 Eh
Sum of electronic and thermal Enthalpies -593.087221 Eh
Sum of electronic and thermal Free Energies -593.142955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3440 4.6825 0.0071 4.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3224 -69.6754 -80.3235 5.6722 -0.0036 -0.0026

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