GENERAL INFO

Title: 000114619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 5
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: -1490.13435121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3560 -1.6780 1.1994 4.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6087 -181.6111 -190.3677 -6.1950 9.5434 -9.0928

JOB |

Energies

Energy Value Units
SCF Done: -1490.13441374 Eh
Zero-point correction 0.468039 Eh
Thermal correction to Energy 0.498694 Eh
Thermal correction to Enthalpy 0.499638 Eh
Thermal correction to Gibbs Free Energy 0.398884 Eh
Sum of electronic and zero-point Energies -1489.666375 Eh
Sum of electronic and thermal Energies -1489.635720 Eh
Sum of electronic and thermal Enthalpies -1489.634776 Eh
Sum of electronic and thermal Free Energies -1489.735530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 4.4997 -1.0370 4.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9744 -185.3673 -187.5190 -4.3316 -10.2749 10.3983

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