GENERAL INFO

Title: 000201607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -956.841007657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -5.6778 -1.7927 5.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2759 -99.6494 -128.9684 -0.1154 2.2480 -5.1353

JOB |

Energies

Energy Value Units
SCF Done: -956.840999658 Eh
Zero-point correction 0.353114 Eh
Thermal correction to Energy 0.376285 Eh
Thermal correction to Enthalpy 0.377229 Eh
Thermal correction to Gibbs Free Energy 0.297455 Eh
Sum of electronic and zero-point Energies -956.487886 Eh
Sum of electronic and thermal Energies -956.464714 Eh
Sum of electronic and thermal Enthalpies -956.463770 Eh
Sum of electronic and thermal Free Energies -956.543544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3563 -5.6534 -1.8469 5.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3128 -98.6697 -129.2003 -0.1081 2.5178 -4.8539

Report data Creative Commons License
This HTML file Creative Commons License