GENERAL INFO

Title: 000254475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O5
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: -1182.10333195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8198 -1.5521 -4.7352 5.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9557 -136.8996 -153.7676 -17.4311 12.6722 -1.1347

JOB |

Energies

Energy Value Units
SCF Done: -1182.10335512 Eh
Zero-point correction 0.355278 Eh
Thermal correction to Energy 0.378900 Eh
Thermal correction to Enthalpy 0.379844 Eh
Thermal correction to Gibbs Free Energy 0.298924 Eh
Sum of electronic and zero-point Energies -1181.748078 Eh
Sum of electronic and thermal Energies -1181.724455 Eh
Sum of electronic and thermal Enthalpies -1181.723511 Eh
Sum of electronic and thermal Free Energies -1181.804431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6281 -1.1159 4.8854 5.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1795 -136.4397 -154.9580 18.7838 9.2190 -1.3477

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