GENERAL INFO

Title: 000063192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1450.81435769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8258 -6.7386 0.4034 7.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8126 -159.5644 -183.9134 -11.0025 4.5401 8.8671

JOB |

Energies

Energy Value Units
SCF Done: -1450.81432133 Eh
Zero-point correction 0.437704 Eh
Thermal correction to Energy 0.467214 Eh
Thermal correction to Enthalpy 0.468158 Eh
Thermal correction to Gibbs Free Energy 0.375948 Eh
Sum of electronic and zero-point Energies -1450.376618 Eh
Sum of electronic and thermal Energies -1450.347108 Eh
Sum of electronic and thermal Enthalpies -1450.346164 Eh
Sum of electronic and thermal Free Energies -1450.438374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3769 7.4671 1.5999 7.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2062 -185.4966 -178.3454 8.7198 5.9176 9.8671

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