GENERAL INFO

Title: 000025111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1263.92045814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1937 8.5254 -2.6084 9.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2567 -161.8008 -170.0132 -9.3530 -0.5487 -1.3330

JOB |

Energies

Energy Value Units
SCF Done: -1263.92045292 Eh
Zero-point correction 0.460596 Eh
Thermal correction to Energy 0.488697 Eh
Thermal correction to Enthalpy 0.489642 Eh
Thermal correction to Gibbs Free Energy 0.398342 Eh
Sum of electronic and zero-point Energies -1263.459857 Eh
Sum of electronic and thermal Energies -1263.431755 Eh
Sum of electronic and thermal Enthalpies -1263.430811 Eh
Sum of electronic and thermal Free Energies -1263.522111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1717 8.8606 -1.0562 9.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6732 -162.7155 -170.1933 -11.3396 -2.1727 0.2964

Report data Creative Commons License
This HTML file Creative Commons License