GENERAL INFO

Title: 000081713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52788
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: -593.287351421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4065 -2.7586 -1.4606 3.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9145 -80.1962 -76.4756 6.3492 15.1542 -2.6289

JOB |

Energies

Energy Value Units
SCF Done: -593.287345514 Eh
Zero-point correction 0.211265 Eh
Thermal correction to Energy 0.224623 Eh
Thermal correction to Enthalpy 0.225567 Eh
Thermal correction to Gibbs Free Energy 0.171225 Eh
Sum of electronic and zero-point Energies -593.076080 Eh
Sum of electronic and thermal Energies -593.062723 Eh
Sum of electronic and thermal Enthalpies -593.061778 Eh
Sum of electronic and thermal Free Energies -593.116121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2909 -2.4520 2.0104 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9515 -79.6456 -78.6137 15.6806 0.3121 3.9991

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