GENERAL INFO

Title: 000054782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 4
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: -1301.93131881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8612 -2.2519 -1.1034 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9524 -161.0043 -156.9805 -7.6251 -6.0269 -8.3577

JOB |

Energies

Energy Value Units
SCF Done: -1301.93145264 Eh
Zero-point correction 0.470187 Eh
Thermal correction to Energy 0.497333 Eh
Thermal correction to Enthalpy 0.498278 Eh
Thermal correction to Gibbs Free Energy 0.410675 Eh
Sum of electronic and zero-point Energies -1301.461266 Eh
Sum of electronic and thermal Energies -1301.434119 Eh
Sum of electronic and thermal Enthalpies -1301.433175 Eh
Sum of electronic and thermal Free Energies -1301.520778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7359 2.1908 1.2993 2.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5833 -158.6106 -158.6980 6.8857 7.3943 -8.2054

Report data Creative Commons License
This HTML file Creative Commons License