GENERAL INFO

Title: 000115321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1408.70435684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5568 -3.8481 -0.7907 6.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7495 -161.6572 -168.2741 -1.4482 -7.8074 -1.4229

JOB |

Energies

Energy Value Units
SCF Done: -1408.70436232 Eh
Zero-point correction 0.389627 Eh
Thermal correction to Energy 0.416543 Eh
Thermal correction to Enthalpy 0.417488 Eh
Thermal correction to Gibbs Free Energy 0.332564 Eh
Sum of electronic and zero-point Energies -1408.314735 Eh
Sum of electronic and thermal Energies -1408.287819 Eh
Sum of electronic and thermal Enthalpies -1408.286875 Eh
Sum of electronic and thermal Free Energies -1408.371798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3706 4.1292 0.6525 6.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5469 -161.2976 -167.7135 1.5905 7.0360 -1.5923

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