GENERAL INFO

Title: 000161692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101567
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: -1357.61705973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 2.3412 -1.0712 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3693 -147.7106 -167.6986 -3.2654 -0.7815 -4.8930

JOB |

Energies

Energy Value Units
SCF Done: -1357.61706079 Eh
Zero-point correction 0.430935 Eh
Thermal correction to Energy 0.458898 Eh
Thermal correction to Enthalpy 0.459842 Eh
Thermal correction to Gibbs Free Energy 0.372688 Eh
Sum of electronic and zero-point Energies -1357.186126 Eh
Sum of electronic and thermal Energies -1357.158163 Eh
Sum of electronic and thermal Enthalpies -1357.157218 Eh
Sum of electronic and thermal Free Energies -1357.244372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1025 -2.2071 -1.3217 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3518 -149.0287 -166.0442 -3.2775 -0.0217 7.3719

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