GENERAL INFO

Title: 000118328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 8
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: -1353.40281033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 6.0100 -2.8253 7.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6751 -177.2157 -158.3303 42.1956 5.0569 -14.2299

JOB |

Energies

Energy Value Units
SCF Done: -1353.40270683 Eh
Zero-point correction 0.371606 Eh
Thermal correction to Energy 0.397939 Eh
Thermal correction to Enthalpy 0.398884 Eh
Thermal correction to Gibbs Free Energy 0.313283 Eh
Sum of electronic and zero-point Energies -1353.031101 Eh
Sum of electronic and thermal Energies -1353.004767 Eh
Sum of electronic and thermal Enthalpies -1353.003823 Eh
Sum of electronic and thermal Free Energies -1353.089424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0781 -6.4291 -2.3206 7.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8024 -177.8605 -161.4693 40.7741 -8.3458 13.3128

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