GENERAL INFO

Title: 000170533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1392.35072603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2403 2.9483 0.3352 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1848 -167.7869 -163.1983 -14.0203 -3.2463 8.9802

JOB |

Energies

Energy Value Units
SCF Done: -1392.35069085 Eh
Zero-point correction 0.386000 Eh
Thermal correction to Energy 0.412129 Eh
Thermal correction to Enthalpy 0.413073 Eh
Thermal correction to Gibbs Free Energy 0.328384 Eh
Sum of electronic and zero-point Energies -1391.964691 Eh
Sum of electronic and thermal Energies -1391.938562 Eh
Sum of electronic and thermal Enthalpies -1391.937617 Eh
Sum of electronic and thermal Free Energies -1392.022306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0219 3.0139 -0.4551 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5257 -165.0625 -167.8335 -13.1666 -0.9236 9.3208

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