GENERAL INFO

Title: 000132283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74801
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: -1490.12633025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 -2.9173 -1.2116 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2047 -190.8010 -183.5627 10.9024 -4.1441 5.6286

JOB |

Energies

Energy Value Units
SCF Done: -1490.12633275 Eh
Zero-point correction 0.467338 Eh
Thermal correction to Energy 0.498234 Eh
Thermal correction to Enthalpy 0.499178 Eh
Thermal correction to Gibbs Free Energy 0.397308 Eh
Sum of electronic and zero-point Energies -1489.658994 Eh
Sum of electronic and thermal Energies -1489.628099 Eh
Sum of electronic and thermal Enthalpies -1489.627155 Eh
Sum of electronic and thermal Free Energies -1489.729025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1770 2.8888 0.9158 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0672 -186.6749 -184.7181 -8.8540 5.8510 5.1948

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