GENERAL INFO

Title: 000003176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 O 7
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: -1656.40766660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -0.3489 2.0516 2.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7877 -192.9163 -202.2970 16.3284 3.5610 -8.2093

JOB |

Energies

Energy Value Units
SCF Done: -1656.40767644 Eh
Zero-point correction 0.462371 Eh
Thermal correction to Energy 0.496223 Eh
Thermal correction to Enthalpy 0.497167 Eh
Thermal correction to Gibbs Free Energy 0.395302 Eh
Sum of electronic and zero-point Energies -1655.945305 Eh
Sum of electronic and thermal Energies -1655.911453 Eh
Sum of electronic and thermal Enthalpies -1655.910509 Eh
Sum of electronic and thermal Free Energies -1656.012374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 1.7110 1.1529 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2026 -189.4306 -206.7829 8.9454 -13.0060 -5.0524

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