GENERAL INFO

Title: 000178880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1299.58187368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2010 -0.9344 -2.4469 4.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8177 -154.3676 -168.1975 1.2244 8.1045 4.1525

JOB |

Energies

Energy Value Units
SCF Done: -1299.58185239 Eh
Zero-point correction 0.419431 Eh
Thermal correction to Energy 0.448331 Eh
Thermal correction to Enthalpy 0.449275 Eh
Thermal correction to Gibbs Free Energy 0.356465 Eh
Sum of electronic and zero-point Energies -1299.162422 Eh
Sum of electronic and thermal Energies -1299.133521 Eh
Sum of electronic and thermal Enthalpies -1299.132577 Eh
Sum of electronic and thermal Free Energies -1299.225387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1992 1.1163 2.3721 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5579 -151.6398 -170.3760 -4.9261 -5.0428 0.9026

Report data Creative Commons License
This HTML file Creative Commons License