GENERAL INFO

Title: 000060685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4 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: -1410.16597906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 2.2911 -1.5636 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2553 -167.8426 -191.4675 21.4534 4.5868 -10.2510

JOB |

Energies

Energy Value Units
SCF Done: -1410.16583294 Eh
Zero-point correction 0.459335 Eh
Thermal correction to Energy 0.486602 Eh
Thermal correction to Enthalpy 0.487546 Eh
Thermal correction to Gibbs Free Energy 0.398200 Eh
Sum of electronic and zero-point Energies -1409.706498 Eh
Sum of electronic and thermal Energies -1409.679231 Eh
Sum of electronic and thermal Enthalpies -1409.678287 Eh
Sum of electronic and thermal Free Energies -1409.767633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7725 -2.0296 1.8724 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0733 -169.1388 -188.1270 -21.7746 -3.2523 -12.2802

Report data Creative Commons License
This HTML file Creative Commons License