GENERAL INFO

Title: 000142978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.76647678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.6086 -0.0009 7.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9544 -177.8128 -158.1289 0.0052 19.1286 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1189.76643764 Eh
Zero-point correction 0.470396 Eh
Thermal correction to Energy 0.494463 Eh
Thermal correction to Enthalpy 0.495407 Eh
Thermal correction to Gibbs Free Energy 0.414670 Eh
Sum of electronic and zero-point Energies -1189.296041 Eh
Sum of electronic and thermal Energies -1189.271975 Eh
Sum of electronic and thermal Enthalpies -1189.271030 Eh
Sum of electronic and thermal Free Energies -1189.351768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.6086 0.0030 7.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6958 -179.5096 -156.3902 -0.0052 19.4617 -0.0131

Report data Creative Commons License
This HTML file Creative Commons License