GENERAL INFO

Title: 000003112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 8
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: -1486.00907060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 1.3376 2.3459 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2815 -174.0717 -177.9453 -10.1367 0.2460 5.1493

JOB |

Energies

Energy Value Units
SCF Done: -1486.00907587 Eh
Zero-point correction 0.418342 Eh
Thermal correction to Energy 0.448125 Eh
Thermal correction to Enthalpy 0.449069 Eh
Thermal correction to Gibbs Free Energy 0.353784 Eh
Sum of electronic and zero-point Energies -1485.590734 Eh
Sum of electronic and thermal Energies -1485.560951 Eh
Sum of electronic and thermal Enthalpies -1485.560007 Eh
Sum of electronic and thermal Free Energies -1485.655292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 -1.2875 2.3130 2.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5168 -169.4244 -178.4023 -14.3562 -0.7255 -5.3245

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