GENERAL INFO

Title: 000272476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO7
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: -1471.98972570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1740 -2.8905 -2.3240 6.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3537 -183.2698 -173.6042 -23.7618 4.7570 2.7390

JOB |

Energies

Energy Value Units
SCF Done: -1471.98964875 Eh
Zero-point correction 0.461898 Eh
Thermal correction to Energy 0.492667 Eh
Thermal correction to Enthalpy 0.493611 Eh
Thermal correction to Gibbs Free Energy 0.396886 Eh
Sum of electronic and zero-point Energies -1471.527751 Eh
Sum of electronic and thermal Energies -1471.496982 Eh
Sum of electronic and thermal Enthalpies -1471.496038 Eh
Sum of electronic and thermal Free Energies -1471.592763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1045 1.0700 1.4549 6.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1981 -168.0384 -175.9382 -5.7672 11.8923 1.5494

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