GENERAL INFO

Title: 000149891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1261.56405495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 -0.9009 3.5479 3.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7452 -168.3646 -170.0355 4.6652 -4.1655 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -1261.56395401 Eh
Zero-point correction 0.417549 Eh
Thermal correction to Energy 0.443532 Eh
Thermal correction to Enthalpy 0.444476 Eh
Thermal correction to Gibbs Free Energy 0.358085 Eh
Sum of electronic and zero-point Energies -1261.146405 Eh
Sum of electronic and thermal Energies -1261.120422 Eh
Sum of electronic and thermal Enthalpies -1261.119478 Eh
Sum of electronic and thermal Free Energies -1261.205869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -3.4565 0.9888 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1543 -169.5088 -167.7633 5.0333 4.0347 0.3765

Report data Creative Commons License
This HTML file Creative Commons License