GENERAL INFO

Title: 000111308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1334.45578164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1296 -0.4804 -1.7694 5.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7895 -157.0588 -166.7075 -10.0436 18.8487 2.6322

JOB |

Energies

Energy Value Units
SCF Done: -1334.45574662 Eh
Zero-point correction 0.388289 Eh
Thermal correction to Energy 0.415856 Eh
Thermal correction to Enthalpy 0.416800 Eh
Thermal correction to Gibbs Free Energy 0.324943 Eh
Sum of electronic and zero-point Energies -1334.067458 Eh
Sum of electronic and thermal Energies -1334.039891 Eh
Sum of electronic and thermal Enthalpies -1334.038947 Eh
Sum of electronic and thermal Free Energies -1334.130804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9845 0.7947 -2.0498 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1559 -160.2633 -164.5588 -15.7865 -15.3947 -4.5617

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