GENERAL INFO

Title: 000133439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 4
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: -1052.82784468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0547 0.3628 1.4655 1.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9929 -128.1993 -106.6043 0.1629 -0.0686 7.2655

JOB |

Energies

Energy Value Units
SCF Done: -1052.82777054 Eh
Zero-point correction 0.351751 Eh
Thermal correction to Energy 0.376775 Eh
Thermal correction to Enthalpy 0.377719 Eh
Thermal correction to Gibbs Free Energy 0.290674 Eh
Sum of electronic and zero-point Energies -1052.476020 Eh
Sum of electronic and thermal Energies -1052.450996 Eh
Sum of electronic and thermal Enthalpies -1052.450051 Eh
Sum of electronic and thermal Free Energies -1052.537096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 -0.7774 1.2953 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9929 -122.5686 -112.3670 0.1957 0.2471 -11.8681

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