GENERAL INFO

Title: 000211839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125658
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: -896.904925184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4954 -3.1422 0.0800 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2149 -126.7102 -107.2108 9.3589 3.9654 2.3099

JOB |

Energies

Energy Value Units
SCF Done: -896.904930012 Eh
Zero-point correction 0.263765 Eh
Thermal correction to Energy 0.282155 Eh
Thermal correction to Enthalpy 0.283100 Eh
Thermal correction to Gibbs Free Energy 0.214637 Eh
Sum of electronic and zero-point Energies -896.641165 Eh
Sum of electronic and thermal Energies -896.622775 Eh
Sum of electronic and thermal Enthalpies -896.621830 Eh
Sum of electronic and thermal Free Energies -896.690293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 -3.1363 -0.0240 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8240 -127.0823 -107.0747 9.2832 4.3894 1.8524

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