GENERAL INFO

Title: 000241067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25NO5
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: -1510.95616624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 4.6443 -1.9270 5.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2880 -189.7187 -190.3044 4.3478 14.0366 2.1988

JOB |

Energies

Energy Value Units
SCF Done: -1510.95608667 Eh
Zero-point correction 0.460726 Eh
Thermal correction to Energy 0.491646 Eh
Thermal correction to Enthalpy 0.492590 Eh
Thermal correction to Gibbs Free Energy 0.396242 Eh
Sum of electronic and zero-point Energies -1510.495361 Eh
Sum of electronic and thermal Energies -1510.464441 Eh
Sum of electronic and thermal Enthalpies -1510.463497 Eh
Sum of electronic and thermal Free Energies -1510.559844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6749 3.9909 1.5367 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0171 -192.1470 -187.3235 -4.4657 13.3186 4.5066

Report data Creative Commons License
This HTML file Creative Commons License