GENERAL INFO

Title: 000284047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5
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: -1010.07343566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5490 5.4391 0.0499 7.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9030 -128.1106 -125.3126 -2.3871 -1.3816 -0.4772

JOB |

Energies

Energy Value Units
SCF Done: -1010.07346224 Eh
Zero-point correction 0.273624 Eh
Thermal correction to Energy 0.293630 Eh
Thermal correction to Enthalpy 0.294574 Eh
Thermal correction to Gibbs Free Energy 0.220694 Eh
Sum of electronic and zero-point Energies -1009.799838 Eh
Sum of electronic and thermal Energies -1009.779833 Eh
Sum of electronic and thermal Enthalpies -1009.778888 Eh
Sum of electronic and thermal Free Energies -1009.852768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4823 -5.4944 0.0119 7.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8113 -128.6516 -125.3269 -2.6804 -0.0586 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License