GENERAL INFO

Title: 000054262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 O 7
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: -1468.60768740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6126 4.4447 2.3170 5.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0534 -183.1927 -177.3125 -18.6948 -7.4326 15.5592

JOB |

Energies

Energy Value Units
SCF Done: -1468.60763630 Eh
Zero-point correction 0.481396 Eh
Thermal correction to Energy 0.511303 Eh
Thermal correction to Enthalpy 0.512248 Eh
Thermal correction to Gibbs Free Energy 0.419988 Eh
Sum of electronic and zero-point Energies -1468.126240 Eh
Sum of electronic and thermal Energies -1468.096333 Eh
Sum of electronic and thermal Enthalpies -1468.095389 Eh
Sum of electronic and thermal Free Energies -1468.187648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0699 -4.1138 1.1752 5.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3484 -163.3317 -185.6041 -15.2493 -1.3566 -14.1114

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