GENERAL INFO

Title: 000191195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115303
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: -1049.67338662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -1.4707 -0.6572 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9929 -118.0821 -126.1494 2.0222 -0.2200 -6.2571

JOB |

Energies

Energy Value Units
SCF Done: -1049.67348541 Eh
Zero-point correction 0.319073 Eh
Thermal correction to Energy 0.339875 Eh
Thermal correction to Enthalpy 0.340819 Eh
Thermal correction to Gibbs Free Energy 0.267051 Eh
Sum of electronic and zero-point Energies -1049.354412 Eh
Sum of electronic and thermal Energies -1049.333610 Eh
Sum of electronic and thermal Enthalpies -1049.332666 Eh
Sum of electronic and thermal Free Energies -1049.406435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6791 1.5568 -0.2466 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9623 -121.6886 -122.1093 1.1223 0.3218 7.5309

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