GENERAL INFO

Title: 000005019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.72988748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3398 2.6940 -0.9964 5.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2029 -119.5456 -138.6859 3.4446 0.0274 -2.8349

JOB |

Energies

Energy Value Units
SCF Done: -1015.72989668 Eh
Zero-point correction 0.359046 Eh
Thermal correction to Energy 0.379512 Eh
Thermal correction to Enthalpy 0.380456 Eh
Thermal correction to Gibbs Free Energy 0.310893 Eh
Sum of electronic and zero-point Energies -1015.370851 Eh
Sum of electronic and thermal Energies -1015.350385 Eh
Sum of electronic and thermal Enthalpies -1015.349441 Eh
Sum of electronic and thermal Free Energies -1015.419003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0669 3.0818 1.0274 5.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3803 -120.3129 -138.7434 -5.7291 -0.5437 2.7674

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