GENERAL INFO

Title: 000105934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 4
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: -1320.43176497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5955 1.5039 -0.4710 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6572 -182.8891 -175.1869 -5.3737 1.0970 4.2839

JOB |

Energies

Energy Value Units
SCF Done: -1320.43175514 Eh
Zero-point correction 0.418361 Eh
Thermal correction to Energy 0.445375 Eh
Thermal correction to Enthalpy 0.446319 Eh
Thermal correction to Gibbs Free Energy 0.357302 Eh
Sum of electronic and zero-point Energies -1320.013394 Eh
Sum of electronic and thermal Energies -1319.986381 Eh
Sum of electronic and thermal Enthalpies -1319.985436 Eh
Sum of electronic and thermal Free Energies -1320.074453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5379 -1.7951 0.0869 6.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5681 -184.0330 -174.1743 4.0837 -2.0065 3.2652

Report data Creative Commons License
This HTML file Creative Commons License