GENERAL INFO

Title: 000273311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N3O7
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: -1655.17483588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3905 -1.3051 -1.7571 5.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1852 -215.3665 -203.7251 21.5457 -14.8056 16.1533

JOB |

Energies

Energy Value Units
SCF Done: -1655.17484683 Eh
Zero-point correction 0.440533 Eh
Thermal correction to Energy 0.472681 Eh
Thermal correction to Enthalpy 0.473625 Eh
Thermal correction to Gibbs Free Energy 0.367636 Eh
Sum of electronic and zero-point Energies -1654.734314 Eh
Sum of electronic and thermal Energies -1654.702166 Eh
Sum of electronic and thermal Enthalpies -1654.701222 Eh
Sum of electronic and thermal Free Energies -1654.807211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4041 -2.1539 -0.0986 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0363 -206.9788 -197.9752 19.0752 16.0166 -6.9059

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