GENERAL INFO

Title: 000240656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO6
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: -1047.21734790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3959 1.4036 2.8273 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3057 -123.2121 -123.3676 13.8646 17.6089 -2.3393

JOB |

Energies

Energy Value Units
SCF Done: -1047.21735060 Eh
Zero-point correction 0.270772 Eh
Thermal correction to Energy 0.292035 Eh
Thermal correction to Enthalpy 0.292979 Eh
Thermal correction to Gibbs Free Energy 0.217056 Eh
Sum of electronic and zero-point Energies -1046.946579 Eh
Sum of electronic and thermal Energies -1046.925316 Eh
Sum of electronic and thermal Enthalpies -1046.924371 Eh
Sum of electronic and thermal Free Energies -1047.000295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4066 -1.8809 -2.5255 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1493 -110.9476 -127.0327 -21.1644 -7.6112 -5.2499

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