GENERAL INFO

Title: 000148078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -993.708176972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2085 7.0060 0.5627 7.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3285 -141.8259 -129.2646 -5.0846 -0.5905 -1.1921

JOB |

Energies

Energy Value Units
SCF Done: -993.708174325 Eh
Zero-point correction 0.338904 Eh
Thermal correction to Energy 0.359933 Eh
Thermal correction to Enthalpy 0.360878 Eh
Thermal correction to Gibbs Free Energy 0.289764 Eh
Sum of electronic and zero-point Energies -993.369271 Eh
Sum of electronic and thermal Energies -993.348241 Eh
Sum of electronic and thermal Enthalpies -993.347297 Eh
Sum of electronic and thermal Free Energies -993.418411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1095 -6.9944 -0.8427 7.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5221 -142.0723 -129.4641 5.5228 0.6519 -2.0593

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