GENERAL INFO

Title: 000073456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1204.19433883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9461 -1.5757 -0.6679 5.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8986 -147.2230 -145.4361 6.5908 -11.5255 -5.4796

JOB |

Energies

Energy Value Units
SCF Done: -1204.19428330 Eh
Zero-point correction 0.384319 Eh
Thermal correction to Energy 0.408166 Eh
Thermal correction to Enthalpy 0.409110 Eh
Thermal correction to Gibbs Free Energy 0.331830 Eh
Sum of electronic and zero-point Energies -1203.809964 Eh
Sum of electronic and thermal Energies -1203.786118 Eh
Sum of electronic and thermal Enthalpies -1203.785174 Eh
Sum of electronic and thermal Free Energies -1203.862453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9174 -1.7662 0.3058 5.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5448 -148.2328 -143.3183 -4.8547 -11.2544 5.5058

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