GENERAL INFO

Title: 000280228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -897.002122259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 -2.3415 0.8540 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5621 -109.3048 -115.6994 20.4364 5.4796 -6.5931

JOB |

Energies

Energy Value Units
SCF Done: -897.002146944 Eh
Zero-point correction 0.263136 Eh
Thermal correction to Energy 0.282133 Eh
Thermal correction to Enthalpy 0.283078 Eh
Thermal correction to Gibbs Free Energy 0.213320 Eh
Sum of electronic and zero-point Energies -896.739011 Eh
Sum of electronic and thermal Energies -896.720013 Eh
Sum of electronic and thermal Enthalpies -896.719069 Eh
Sum of electronic and thermal Free Energies -896.788826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4103 -2.3638 -0.8660 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3835 -110.4113 -115.4569 -19.8820 3.4651 7.3817

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