GENERAL INFO

Title: 000053402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 5
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: -1184.35606996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -2.6056 3.6088 4.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4878 -141.2502 -149.3930 -9.3463 4.8161 14.6362

JOB |

Energies

Energy Value Units
SCF Done: -1184.35594560 Eh
Zero-point correction 0.398136 Eh
Thermal correction to Energy 0.422562 Eh
Thermal correction to Enthalpy 0.423506 Eh
Thermal correction to Gibbs Free Energy 0.342041 Eh
Sum of electronic and zero-point Energies -1183.957810 Eh
Sum of electronic and thermal Energies -1183.933384 Eh
Sum of electronic and thermal Enthalpies -1183.932440 Eh
Sum of electronic and thermal Free Energies -1184.013905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0592 1.7390 -4.0440 4.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6869 -135.1391 -153.8614 8.5817 -7.5394 11.1998

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