GENERAL INFO

Title: 000073416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1203.04941896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9294 3.2870 1.2173 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9534 -139.8618 -149.5122 -14.6498 12.6449 6.6114

JOB |

Energies

Energy Value Units
SCF Done: -1203.04938684 Eh
Zero-point correction 0.361608 Eh
Thermal correction to Energy 0.386295 Eh
Thermal correction to Enthalpy 0.387239 Eh
Thermal correction to Gibbs Free Energy 0.305972 Eh
Sum of electronic and zero-point Energies -1202.687779 Eh
Sum of electronic and thermal Energies -1202.663092 Eh
Sum of electronic and thermal Enthalpies -1202.662147 Eh
Sum of electronic and thermal Free Energies -1202.743415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9571 3.3776 -0.7802 6.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4808 -138.8449 -151.2202 13.4128 13.9481 -5.3122

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