GENERAL INFO

Title: 000094962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61397
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: -745.756429954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5426 -2.1115 -4.0973 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5681 -104.8248 -97.2500 -4.2977 -12.2431 0.2081

JOB |

Energies

Energy Value Units
SCF Done: -745.756444645 Eh
Zero-point correction 0.249389 Eh
Thermal correction to Energy 0.265561 Eh
Thermal correction to Enthalpy 0.266505 Eh
Thermal correction to Gibbs Free Energy 0.202265 Eh
Sum of electronic and zero-point Energies -745.507055 Eh
Sum of electronic and thermal Energies -745.490884 Eh
Sum of electronic and thermal Enthalpies -745.489940 Eh
Sum of electronic and thermal Free Energies -745.554180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 -3.5041 -2.9422 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5184 -102.0186 -99.5128 -9.3415 -8.5340 3.1149

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