GENERAL INFO

Title: 000072615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 6
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: -1317.20377885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0581 5.0341 -1.0235 5.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0721 -158.5754 -161.6205 -0.2306 0.1214 1.8407

JOB |

Energies

Energy Value Units
SCF Done: -1317.20378029 Eh
Zero-point correction 0.381000 Eh
Thermal correction to Energy 0.405710 Eh
Thermal correction to Enthalpy 0.406654 Eh
Thermal correction to Gibbs Free Energy 0.325579 Eh
Sum of electronic and zero-point Energies -1316.822780 Eh
Sum of electronic and thermal Energies -1316.798070 Eh
Sum of electronic and thermal Enthalpies -1316.797126 Eh
Sum of electronic and thermal Free Energies -1316.878201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 5.0360 1.0036 5.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8894 -158.6336 -161.6263 0.6303 0.0188 -1.8894

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