GENERAL INFO

Title: 000289594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183282
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: -1010.23720730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5912 -5.3539 -0.5255 5.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1950 -124.1581 -128.6514 -1.8650 1.9664 -3.5448

JOB |

Energies

Energy Value Units
SCF Done: -1010.23721079 Eh
Zero-point correction 0.272230 Eh
Thermal correction to Energy 0.292521 Eh
Thermal correction to Enthalpy 0.293465 Eh
Thermal correction to Gibbs Free Energy 0.222256 Eh
Sum of electronic and zero-point Energies -1009.964980 Eh
Sum of electronic and thermal Energies -1009.944690 Eh
Sum of electronic and thermal Enthalpies -1009.943746 Eh
Sum of electronic and thermal Free Energies -1010.014955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1719 -5.4347 0.7534 5.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5295 -123.5451 -128.9362 4.2159 2.0956 3.6644

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