GENERAL INFO

Title: 000258534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO7
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: -1160.47896881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9968 -0.6371 -0.4409 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6353 -138.9619 -119.2580 3.3542 -12.0569 7.4144

JOB |

Energies

Energy Value Units
SCF Done: -1160.47896944 Eh
Zero-point correction 0.285047 Eh
Thermal correction to Energy 0.305150 Eh
Thermal correction to Enthalpy 0.306094 Eh
Thermal correction to Gibbs Free Energy 0.235496 Eh
Sum of electronic and zero-point Energies -1160.193922 Eh
Sum of electronic and thermal Energies -1160.173820 Eh
Sum of electronic and thermal Enthalpies -1160.172875 Eh
Sum of electronic and thermal Free Energies -1160.243474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8330 1.2458 0.0544 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4242 -120.9880 -142.7940 -8.1033 3.4259 1.6892

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