GENERAL INFO

Title: 000026819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1357.61749956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5167 -3.9707 0.7473 7.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2517 -183.5617 -160.5281 18.1896 -19.2786 7.1426

JOB |

Energies

Energy Value Units
SCF Done: -1357.61750211 Eh
Zero-point correction 0.428232 Eh
Thermal correction to Energy 0.458045 Eh
Thermal correction to Enthalpy 0.458989 Eh
Thermal correction to Gibbs Free Energy 0.366759 Eh
Sum of electronic and zero-point Energies -1357.189270 Eh
Sum of electronic and thermal Energies -1357.159457 Eh
Sum of electronic and thermal Enthalpies -1357.158513 Eh
Sum of electronic and thermal Free Energies -1357.250743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3554 -4.1592 -1.0499 7.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6993 -183.5586 -162.5987 -17.1098 -20.2529 -8.5397

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