GENERAL INFO

Title: 000196528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1393.55092613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5155 6.5386 0.4639 6.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0164 -164.2569 -172.5697 1.4151 -13.1185 -5.4393

JOB |

Energies

Energy Value Units
SCF Done: -1393.55096948 Eh
Zero-point correction 0.406198 Eh
Thermal correction to Energy 0.433476 Eh
Thermal correction to Enthalpy 0.434420 Eh
Thermal correction to Gibbs Free Energy 0.349600 Eh
Sum of electronic and zero-point Energies -1393.144771 Eh
Sum of electronic and thermal Energies -1393.117494 Eh
Sum of electronic and thermal Enthalpies -1393.116549 Eh
Sum of electronic and thermal Free Energies -1393.201369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1175 6.5557 1.0224 6.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8061 -163.2568 -172.6962 -1.2455 -15.3657 -4.7915

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