GENERAL INFO

Title: 000100064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 7
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: -1470.82057242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7742 4.9512 0.0924 5.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0368 -189.4892 -170.0097 -9.3694 -26.5428 -9.6778

JOB |

Energies

Energy Value Units
SCF Done: -1470.82059174 Eh
Zero-point correction 0.436567 Eh
Thermal correction to Energy 0.468848 Eh
Thermal correction to Enthalpy 0.469792 Eh
Thermal correction to Gibbs Free Energy 0.370498 Eh
Sum of electronic and zero-point Energies -1470.384025 Eh
Sum of electronic and thermal Energies -1470.351743 Eh
Sum of electronic and thermal Enthalpies -1470.350799 Eh
Sum of electronic and thermal Free Energies -1470.450093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1451 -4.6946 -0.5448 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6333 -186.6475 -174.7247 6.5690 29.2418 -8.7646

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