GENERAL INFO

Title: 000215781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO7
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: -1470.89886234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 -2.2240 2.9165 6.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4951 -188.4903 -176.2314 8.0034 28.5332 6.4361

JOB |

Energies

Energy Value Units
SCF Done: -1470.89882584 Eh
Zero-point correction 0.439046 Eh
Thermal correction to Energy 0.469182 Eh
Thermal correction to Enthalpy 0.470127 Eh
Thermal correction to Gibbs Free Energy 0.374256 Eh
Sum of electronic and zero-point Energies -1470.459780 Eh
Sum of electronic and thermal Energies -1470.429644 Eh
Sum of electronic and thermal Enthalpies -1470.428699 Eh
Sum of electronic and thermal Free Energies -1470.524570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8878 2.9772 2.1469 6.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8574 -190.5030 -175.1596 -1.9204 -30.5261 -1.4694

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