GENERAL INFO

Title: 000102777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1373.80696030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5245 -2.9456 -0.4863 3.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4895 -138.2945 -167.9953 0.7678 2.1937 4.6731

JOB |

Energies

Energy Value Units
SCF Done: -1373.80689524 Eh
Zero-point correction 0.421306 Eh
Thermal correction to Energy 0.449712 Eh
Thermal correction to Enthalpy 0.450656 Eh
Thermal correction to Gibbs Free Energy 0.355225 Eh
Sum of electronic and zero-point Energies -1373.385589 Eh
Sum of electronic and thermal Energies -1373.357184 Eh
Sum of electronic and thermal Enthalpies -1373.356239 Eh
Sum of electronic and thermal Free Energies -1373.451670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3937 -3.3026 -0.4208 3.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3466 -145.8458 -168.1584 -11.2197 -0.3829 4.5947

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