GENERAL INFO

Title: 000156696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1284.70515734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7282 1.0440 2.7064 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1564 -148.8001 -173.6861 -2.3967 6.1895 0.3465

JOB |

Energies

Energy Value Units
SCF Done: -1284.70518254 Eh
Zero-point correction 0.456374 Eh
Thermal correction to Energy 0.484085 Eh
Thermal correction to Enthalpy 0.485029 Eh
Thermal correction to Gibbs Free Energy 0.399205 Eh
Sum of electronic and zero-point Energies -1284.248808 Eh
Sum of electronic and thermal Energies -1284.221098 Eh
Sum of electronic and thermal Enthalpies -1284.220154 Eh
Sum of electronic and thermal Free Energies -1284.305977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 0.5117 2.8456 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2707 -149.9032 -172.3476 -3.5455 5.5953 4.7068

Report data Creative Commons License
This HTML file Creative Commons License