GENERAL INFO

Title: 000041835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1260.54901284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5099 -4.0956 4.2965 8.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3821 -142.9301 -158.2272 7.8949 -8.3250 12.1897

JOB |

Energies

Energy Value Units
SCF Done: -1260.54900928 Eh
Zero-point correction 0.410363 Eh
Thermal correction to Energy 0.435945 Eh
Thermal correction to Enthalpy 0.436889 Eh
Thermal correction to Gibbs Free Energy 0.353880 Eh
Sum of electronic and zero-point Energies -1260.138646 Eh
Sum of electronic and thermal Energies -1260.113065 Eh
Sum of electronic and thermal Enthalpies -1260.112121 Eh
Sum of electronic and thermal Free Energies -1260.195129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8787 3.0366 3.0088 8.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3911 -140.1757 -156.5034 5.1009 4.4592 -8.9411

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