GENERAL INFO

Title: 000268949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO8
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: -1433.07793545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 -1.9041 -0.9615 2.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1014 -163.6080 -167.0439 -0.0880 1.4616 0.1988

JOB |

Energies

Energy Value Units
SCF Done: -1433.07785311 Eh
Zero-point correction 0.446779 Eh
Thermal correction to Energy 0.476579 Eh
Thermal correction to Enthalpy 0.477524 Eh
Thermal correction to Gibbs Free Energy 0.386590 Eh
Sum of electronic and zero-point Energies -1432.631074 Eh
Sum of electronic and thermal Energies -1432.601274 Eh
Sum of electronic and thermal Enthalpies -1432.600330 Eh
Sum of electronic and thermal Free Energies -1432.691263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 -1.7864 1.2003 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9696 -163.6316 -166.8184 0.2582 1.5214 -0.8840

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