GENERAL INFO

Title: 000103805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 6
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: -1335.68664954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3858 0.9169 0.1423 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2587 -166.7433 -166.0500 -24.7634 14.6316 3.3293

JOB |

Energies

Energy Value Units
SCF Done: -1335.68656187 Eh
Zero-point correction 0.409374 Eh
Thermal correction to Energy 0.438953 Eh
Thermal correction to Enthalpy 0.439897 Eh
Thermal correction to Gibbs Free Energy 0.344618 Eh
Sum of electronic and zero-point Energies -1335.277188 Eh
Sum of electronic and thermal Energies -1335.247609 Eh
Sum of electronic and thermal Enthalpies -1335.246664 Eh
Sum of electronic and thermal Free Energies -1335.341944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4096 -0.7589 0.2693 4.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4949 -166.2792 -165.1252 -26.7966 -10.1038 -2.8438

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