GENERAL INFO

Title: 000084038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55280
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: -1470.86386644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1207 1.3050 0.8413 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5198 -189.6950 -171.2980 -13.1599 -24.1202 -13.7726

JOB |

Energies

Energy Value Units
SCF Done: -1470.86385236 Eh
Zero-point correction 0.437123 Eh
Thermal correction to Energy 0.469069 Eh
Thermal correction to Enthalpy 0.470013 Eh
Thermal correction to Gibbs Free Energy 0.371518 Eh
Sum of electronic and zero-point Energies -1470.426730 Eh
Sum of electronic and thermal Energies -1470.394784 Eh
Sum of electronic and thermal Enthalpies -1470.393840 Eh
Sum of electronic and thermal Free Energies -1470.492335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1156 -1.2617 -0.9373 6.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2408 -190.3565 -171.2900 13.6612 23.9060 -12.8209

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