GENERAL INFO

Title: 000087905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.28370275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0745 -6.9916 -0.1215 6.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
473.1098 -168.8994 -160.6881 2.0521 -13.0104 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -1340.28370451 Eh
Zero-point correction 0.468050 Eh
Thermal correction to Energy 0.497151 Eh
Thermal correction to Enthalpy 0.498095 Eh
Thermal correction to Gibbs Free Energy 0.401237 Eh
Sum of electronic and zero-point Energies -1339.815655 Eh
Sum of electronic and thermal Energies -1339.786554 Eh
Sum of electronic and thermal Enthalpies -1339.785610 Eh
Sum of electronic and thermal Free Energies -1339.882467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0811 -6.5024 0.0902 6.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
472.9754 -169.5870 -160.5532 -2.3979 -15.9209 0.0534

Report data Creative Commons License
This HTML file Creative Commons License