GENERAL INFO

Title: 000119278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.765173619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1695 4.8818 1.5234 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5866 -93.1646 -94.1593 7.5854 8.5153 5.7999

JOB |

Energies

Energy Value Units
SCF Done: -745.765127060 Eh
Zero-point correction 0.248345 Eh
Thermal correction to Energy 0.265120 Eh
Thermal correction to Enthalpy 0.266064 Eh
Thermal correction to Gibbs Free Energy 0.201688 Eh
Sum of electronic and zero-point Energies -745.516782 Eh
Sum of electronic and thermal Energies -745.500007 Eh
Sum of electronic and thermal Enthalpies -745.499063 Eh
Sum of electronic and thermal Free Energies -745.563440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0458 0.8730 -1.1396 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6576 -88.3649 -96.2016 8.9674 6.8782 4.1554

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