GENERAL INFO

Title: 000262620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168303
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: -1010.24083692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2710 1.8767 0.9428 3.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5607 -103.0313 -121.3845 4.0279 1.2624 4.4448

JOB |

Energies

Energy Value Units
SCF Done: -1010.24080422 Eh
Zero-point correction 0.275030 Eh
Thermal correction to Energy 0.294921 Eh
Thermal correction to Enthalpy 0.295866 Eh
Thermal correction to Gibbs Free Energy 0.224219 Eh
Sum of electronic and zero-point Energies -1009.965774 Eh
Sum of electronic and thermal Energies -1009.945883 Eh
Sum of electronic and thermal Enthalpies -1009.944939 Eh
Sum of electronic and thermal Free Energies -1010.016585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 1.9678 0.4409 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4192 -102.5285 -122.2442 4.2715 0.3816 0.8586

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