GENERAL INFO

Title: 000100105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1281.19488025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0688 0.1280 2.0396 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5514 -154.0317 -158.9552 10.9962 2.2290 -7.2294

JOB |

Energies

Energy Value Units
SCF Done: -1281.19491454 Eh
Zero-point correction 0.391928 Eh
Thermal correction to Energy 0.417101 Eh
Thermal correction to Enthalpy 0.418045 Eh
Thermal correction to Gibbs Free Energy 0.331667 Eh
Sum of electronic and zero-point Energies -1280.802986 Eh
Sum of electronic and thermal Energies -1280.777814 Eh
Sum of electronic and thermal Enthalpies -1280.776870 Eh
Sum of electronic and thermal Free Energies -1280.863247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 0.0660 -2.0449 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5237 -153.4431 -159.0993 -10.3873 2.2833 7.0222

Report data Creative Commons License
This HTML file Creative Commons License