GENERAL INFO

Title: 000134105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 10
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: -1507.16024082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 -1.6323 6.4835 6.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2340 -176.1821 -184.3446 -15.7911 -7.4464 1.3748

JOB |

Energies

Energy Value Units
SCF Done: -1507.16011675 Eh
Zero-point correction 0.444398 Eh
Thermal correction to Energy 0.474844 Eh
Thermal correction to Enthalpy 0.475788 Eh
Thermal correction to Gibbs Free Energy 0.379828 Eh
Sum of electronic and zero-point Energies -1506.715719 Eh
Sum of electronic and thermal Energies -1506.685273 Eh
Sum of electronic and thermal Enthalpies -1506.684329 Eh
Sum of electronic and thermal Free Energies -1506.780289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 3.1479 -5.8163 6.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2243 -179.4462 -181.8851 11.2938 11.7994 3.2300

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