GENERAL INFO

Title: 000022498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1259.40887730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 7.5708 -2.2330 7.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0981 -161.1106 -162.8658 -10.1122 4.9457 0.5663

JOB |

Energies

Energy Value Units
SCF Done: -1259.40885004 Eh
Zero-point correction 0.395555 Eh
Thermal correction to Energy 0.424089 Eh
Thermal correction to Enthalpy 0.425033 Eh
Thermal correction to Gibbs Free Energy 0.330484 Eh
Sum of electronic and zero-point Energies -1259.013295 Eh
Sum of electronic and thermal Energies -1258.984761 Eh
Sum of electronic and thermal Enthalpies -1258.983817 Eh
Sum of electronic and thermal Free Energies -1259.078366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5688 -7.5456 2.2493 7.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3868 -160.7341 -163.0031 11.1197 -5.1831 0.6302

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