GENERAL INFO

Title: 000053419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1107.06400659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 -1.6137 1.2790 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8919 -130.3679 -139.8654 12.7039 0.9207 4.9658

JOB |

Energies

Energy Value Units
SCF Done: -1107.06399454 Eh
Zero-point correction 0.361337 Eh
Thermal correction to Energy 0.386775 Eh
Thermal correction to Enthalpy 0.387719 Eh
Thermal correction to Gibbs Free Energy 0.303373 Eh
Sum of electronic and zero-point Energies -1106.702657 Eh
Sum of electronic and thermal Energies -1106.677219 Eh
Sum of electronic and thermal Enthalpies -1106.676275 Eh
Sum of electronic and thermal Free Energies -1106.760621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1826 -1.4495 -1.0334 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9845 -127.2528 -138.6852 -15.0242 1.0135 -6.4483

Report data Creative Commons License
This HTML file Creative Commons License