GENERAL INFO

Title: 000103452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 4
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: -898.196301251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 0.3030 0.8405 0.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8561 -105.0847 -108.5500 10.0835 0.0231 2.5054

JOB |

Energies

Energy Value Units
SCF Done: -898.196254219 Eh
Zero-point correction 0.284473 Eh
Thermal correction to Energy 0.304443 Eh
Thermal correction to Enthalpy 0.305387 Eh
Thermal correction to Gibbs Free Energy 0.231082 Eh
Sum of electronic and zero-point Energies -897.911781 Eh
Sum of electronic and thermal Energies -897.891812 Eh
Sum of electronic and thermal Enthalpies -897.890867 Eh
Sum of electronic and thermal Free Energies -897.965173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 -0.5092 -0.7241 0.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7642 -103.1813 -109.8418 -10.1745 2.2472 1.2557

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