GENERAL INFO

Title: 000100173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -1279.17992487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2480 -2.1339 -2.2907 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0986 -165.3152 -150.8878 13.2971 1.3291 10.4757

JOB |

Energies

Energy Value Units
SCF Done: -1279.17996916 Eh
Zero-point correction 0.373837 Eh
Thermal correction to Energy 0.400238 Eh
Thermal correction to Enthalpy 0.401182 Eh
Thermal correction to Gibbs Free Energy 0.316982 Eh
Sum of electronic and zero-point Energies -1278.806132 Eh
Sum of electronic and thermal Energies -1278.779731 Eh
Sum of electronic and thermal Enthalpies -1278.778787 Eh
Sum of electronic and thermal Free Energies -1278.862988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6138 -1.7464 2.0602 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4246 -162.2037 -150.4717 -12.5167 -1.1986 -11.6202

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