GENERAL INFO

Title: 000156308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1168.49947858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 4.2350 1.1253 4.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2617 -124.1559 -142.3699 9.8555 2.3667 -2.3247

JOB |

Energies

Energy Value Units
SCF Done: -1168.49943887 Eh
Zero-point correction 0.411065 Eh
Thermal correction to Energy 0.434608 Eh
Thermal correction to Enthalpy 0.435552 Eh
Thermal correction to Gibbs Free Energy 0.358513 Eh
Sum of electronic and zero-point Energies -1168.088374 Eh
Sum of electronic and thermal Energies -1168.064831 Eh
Sum of electronic and thermal Enthalpies -1168.063887 Eh
Sum of electronic and thermal Free Energies -1168.140926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0399 4.0852 0.9843 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9377 -124.9565 -142.2197 8.7987 3.0539 -2.6493

Report data Creative Commons License
This HTML file Creative Commons License