GENERAL INFO

Title: 000164026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 4 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1407.12758199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7023 -3.0006 4.4288 7.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3007 -136.0380 -147.8043 4.9484 -21.2469 -4.8725

JOB |

Energies

Energy Value Units
SCF Done: -1407.12761869 Eh
Zero-point correction 0.413310 Eh
Thermal correction to Energy 0.442133 Eh
Thermal correction to Enthalpy 0.443078 Eh
Thermal correction to Gibbs Free Energy 0.350991 Eh
Sum of electronic and zero-point Energies -1406.714309 Eh
Sum of electronic and thermal Energies -1406.685485 Eh
Sum of electronic and thermal Enthalpies -1406.684541 Eh
Sum of electronic and thermal Free Energies -1406.776628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2841 4.9952 2.5100 7.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8697 -131.6745 -152.0152 14.7534 14.4831 0.0356

Report data Creative Commons License
This HTML file Creative Commons License