GENERAL INFO

Title: 000183783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1168.40730766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6654 2.1298 -1.7446 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1392 -127.2268 -150.3444 10.0498 4.6018 -0.5078

JOB |

Energies

Energy Value Units
SCF Done: -1168.40731264 Eh
Zero-point correction 0.408781 Eh
Thermal correction to Energy 0.435053 Eh
Thermal correction to Enthalpy 0.435997 Eh
Thermal correction to Gibbs Free Energy 0.350192 Eh
Sum of electronic and zero-point Energies -1167.998531 Eh
Sum of electronic and thermal Energies -1167.972260 Eh
Sum of electronic and thermal Enthalpies -1167.971316 Eh
Sum of electronic and thermal Free Energies -1168.057120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7252 1.9637 -1.7778 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2921 -125.9582 -150.4429 9.3306 4.3943 -0.0175

Report data Creative Commons License
This HTML file Creative Commons License