GENERAL INFO

Title: 000246840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -934.970403705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8523 4.7985 -0.0045 5.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1970 -108.4794 -125.6610 15.4970 -0.0516 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -934.970405582 Eh
Zero-point correction 0.272430 Eh
Thermal correction to Energy 0.288516 Eh
Thermal correction to Enthalpy 0.289460 Eh
Thermal correction to Gibbs Free Energy 0.228818 Eh
Sum of electronic and zero-point Energies -934.697976 Eh
Sum of electronic and thermal Energies -934.681890 Eh
Sum of electronic and thermal Enthalpies -934.680946 Eh
Sum of electronic and thermal Free Energies -934.741588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 -4.7768 0.0059 5.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6148 -108.7743 -125.6611 -14.3473 0.0433 0.0042

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