GENERAL INFO

Title: 000034282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21459
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: -1300.53375724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1605 -1.6746 0.7976 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4372 -157.7546 -173.5035 -8.7546 4.9001 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -1300.53375806 Eh
Zero-point correction 0.430585 Eh
Thermal correction to Energy 0.457882 Eh
Thermal correction to Enthalpy 0.458827 Eh
Thermal correction to Gibbs Free Energy 0.367416 Eh
Sum of electronic and zero-point Energies -1300.103173 Eh
Sum of electronic and thermal Energies -1300.075876 Eh
Sum of electronic and thermal Enthalpies -1300.074932 Eh
Sum of electronic and thermal Free Energies -1300.166342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0853 -1.7805 -0.7690 2.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7474 -158.7665 -173.5677 8.6329 4.4640 -0.6522

Report data Creative Commons License
This HTML file Creative Commons License