GENERAL INFO

Title: 000298748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187267
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: -1010.08499561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6631 0.0020 -1.5145 7.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9348 -110.5370 -117.4139 12.9154 2.5731 5.0607

JOB |

Energies

Energy Value Units
SCF Done: -1010.08503053 Eh
Zero-point correction 0.273947 Eh
Thermal correction to Energy 0.293613 Eh
Thermal correction to Enthalpy 0.294557 Eh
Thermal correction to Gibbs Free Energy 0.222668 Eh
Sum of electronic and zero-point Energies -1009.811083 Eh
Sum of electronic and thermal Energies -1009.791417 Eh
Sum of electronic and thermal Enthalpies -1009.790473 Eh
Sum of electronic and thermal Free Energies -1009.862363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6165 -1.3114 -1.1330 7.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6712 -106.8442 -119.6987 7.7693 -3.6835 -1.6640

Report data Creative Commons License
This HTML file Creative Commons License