GENERAL INFO

Title: 000285256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O6
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: -1259.63533061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2587 -4.3693 5.0659 7.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4643 -146.7318 -143.5687 -22.3227 1.8517 -3.9745

JOB |

Energies

Energy Value Units
SCF Done: -1259.63537900 Eh
Zero-point correction 0.401226 Eh
Thermal correction to Energy 0.428930 Eh
Thermal correction to Enthalpy 0.429874 Eh
Thermal correction to Gibbs Free Energy 0.338008 Eh
Sum of electronic and zero-point Energies -1259.234153 Eh
Sum of electronic and thermal Energies -1259.206449 Eh
Sum of electronic and thermal Enthalpies -1259.205505 Eh
Sum of electronic and thermal Free Energies -1259.297371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7776 3.6721 1.8618 7.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2143 -135.7271 -147.0665 8.6254 8.6578 -3.0417

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