GENERAL INFO

Title: 000133234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 13
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: -1731.37823399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4741 3.2484 6.2080 10.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7149 -178.9657 -186.6590 -11.0821 -6.0583 3.1646

JOB |

Energies

Energy Value Units
SCF Done: -1731.37820057 Eh
Zero-point correction 0.437553 Eh
Thermal correction to Energy 0.469571 Eh
Thermal correction to Enthalpy 0.470515 Eh
Thermal correction to Gibbs Free Energy 0.372678 Eh
Sum of electronic and zero-point Energies -1730.940648 Eh
Sum of electronic and thermal Energies -1730.908629 Eh
Sum of electronic and thermal Enthalpies -1730.907685 Eh
Sum of electronic and thermal Free Energies -1731.005522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1383 4.8013 -5.5617 10.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5028 -180.2555 -186.7860 16.9517 -4.5467 -1.3443

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