GENERAL INFO

Title: 000048427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30412
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: -1184.47221345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7642 -3.0200 1.6854 4.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3978 -147.3475 -147.0034 2.7065 1.8932 -2.0997

JOB |

Energies

Energy Value Units
SCF Done: -1184.47215051 Eh
Zero-point correction 0.397781 Eh
Thermal correction to Energy 0.423789 Eh
Thermal correction to Enthalpy 0.424733 Eh
Thermal correction to Gibbs Free Energy 0.339426 Eh
Sum of electronic and zero-point Energies -1184.074370 Eh
Sum of electronic and thermal Energies -1184.048361 Eh
Sum of electronic and thermal Enthalpies -1184.047417 Eh
Sum of electronic and thermal Free Energies -1184.132724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6103 3.2986 -1.3798 4.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4721 -147.0039 -147.7069 -3.0095 -1.9702 -1.8398

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