GENERAL INFO

Title: 000198747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 5
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: -1165.94265376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7842 2.2007 -1.1400 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1818 -129.6770 -145.3791 -2.7308 -4.9658 -1.0698

JOB |

Energies

Energy Value Units
SCF Done: -1165.94264132 Eh
Zero-point correction 0.367381 Eh
Thermal correction to Energy 0.389124 Eh
Thermal correction to Enthalpy 0.390068 Eh
Thermal correction to Gibbs Free Energy 0.311547 Eh
Sum of electronic and zero-point Energies -1165.575260 Eh
Sum of electronic and thermal Energies -1165.553517 Eh
Sum of electronic and thermal Enthalpies -1165.552573 Eh
Sum of electronic and thermal Free Energies -1165.631094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5137 2.1876 -1.3067 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8145 -131.0501 -144.8954 -5.4696 -4.1511 -2.1349

Report data Creative Commons License
This HTML file Creative Commons License