GENERAL INFO

Title: 000004969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 5
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: -1127.90984452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6239 3.9383 -1.5939 4.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9737 -128.2052 -129.8475 9.0804 -3.4628 6.0776

JOB |

Energies

Energy Value Units
SCF Done: -1127.90976398 Eh
Zero-point correction 0.358449 Eh
Thermal correction to Energy 0.381619 Eh
Thermal correction to Enthalpy 0.382563 Eh
Thermal correction to Gibbs Free Energy 0.304621 Eh
Sum of electronic and zero-point Energies -1127.551315 Eh
Sum of electronic and thermal Energies -1127.528145 Eh
Sum of electronic and thermal Enthalpies -1127.527201 Eh
Sum of electronic and thermal Free Energies -1127.605143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6868 -0.5190 1.6389 4.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7528 -145.4047 -131.4408 -8.1073 -1.4453 8.3253

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