GENERAL INFO

Title: 000282938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180620
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: -896.971011990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 -1.2287 -0.1235 1.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0434 -92.5619 -126.9835 -1.6578 -6.3255 1.3151

JOB |

Energies

Energy Value Units
SCF Done: -896.971101524 Eh
Zero-point correction 0.263894 Eh
Thermal correction to Energy 0.282373 Eh
Thermal correction to Enthalpy 0.283317 Eh
Thermal correction to Gibbs Free Energy 0.214679 Eh
Sum of electronic and zero-point Energies -896.707208 Eh
Sum of electronic and thermal Energies -896.688729 Eh
Sum of electronic and thermal Enthalpies -896.687784 Eh
Sum of electronic and thermal Free Energies -896.756423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4079 1.1595 0.3294 1.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6403 -93.7222 -126.2473 0.1160 4.8186 7.0933

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