GENERAL INFO

Title: 000275286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO5
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: -1126.75722040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 -2.4902 -3.9161 4.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8797 -139.9471 -138.5195 -0.0359 11.6036 -5.3598

JOB |

Energies

Energy Value Units
SCF Done: -1126.75726713 Eh
Zero-point correction 0.335993 Eh
Thermal correction to Energy 0.359627 Eh
Thermal correction to Enthalpy 0.360571 Eh
Thermal correction to Gibbs Free Energy 0.278748 Eh
Sum of electronic and zero-point Energies -1126.421274 Eh
Sum of electronic and thermal Energies -1126.397640 Eh
Sum of electronic and thermal Enthalpies -1126.396696 Eh
Sum of electronic and thermal Free Energies -1126.478519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 -1.6034 4.4800 4.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5455 -137.6131 -137.2518 1.4040 14.2501 5.1473

Report data Creative Commons License
This HTML file Creative Commons License