GENERAL INFO

Title: 000111087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 6
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: -1049.68605583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2563 -3.0998 0.9258 6.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1201 -131.6694 -123.6017 4.1968 -2.2642 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -1049.68599990 Eh
Zero-point correction 0.319806 Eh
Thermal correction to Energy 0.340242 Eh
Thermal correction to Enthalpy 0.341187 Eh
Thermal correction to Gibbs Free Energy 0.269712 Eh
Sum of electronic and zero-point Energies -1049.366194 Eh
Sum of electronic and thermal Energies -1049.345757 Eh
Sum of electronic and thermal Enthalpies -1049.344813 Eh
Sum of electronic and thermal Free Energies -1049.416288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 -5.1770 0.3486 6.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6639 -126.3910 -123.9456 5.1208 -1.6150 -0.9919

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