GENERAL INFO

Title: 000041269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 3
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: -1300.50821517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4413 2.0577 2.7128 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6588 -151.5385 -181.0547 -1.9813 -11.3202 1.1898

JOB |

Energies

Energy Value Units
SCF Done: -1300.50819193 Eh
Zero-point correction 0.432348 Eh
Thermal correction to Energy 0.458341 Eh
Thermal correction to Enthalpy 0.459285 Eh
Thermal correction to Gibbs Free Energy 0.375842 Eh
Sum of electronic and zero-point Energies -1300.075843 Eh
Sum of electronic and thermal Energies -1300.049851 Eh
Sum of electronic and thermal Enthalpies -1300.048907 Eh
Sum of electronic and thermal Free Energies -1300.132350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3606 2.0514 -2.7880 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7389 -151.5818 -181.1555 2.2011 -11.4871 -1.7276

Report data Creative Commons License
This HTML file Creative Commons License