GENERAL INFO

Title: 000022853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1224.61194384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 -2.0950 1.2020 2.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4486 -165.9574 -148.2462 6.3454 -3.8145 -2.4728

JOB |

Energies

Energy Value Units
SCF Done: -1224.61183725 Eh
Zero-point correction 0.432912 Eh
Thermal correction to Energy 0.459242 Eh
Thermal correction to Enthalpy 0.460186 Eh
Thermal correction to Gibbs Free Energy 0.370075 Eh
Sum of electronic and zero-point Energies -1224.178925 Eh
Sum of electronic and thermal Energies -1224.152595 Eh
Sum of electronic and thermal Enthalpies -1224.151651 Eh
Sum of electronic and thermal Free Energies -1224.241762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6189 2.3082 0.6297 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7426 -163.9109 -150.5452 7.0179 1.9931 6.9424

Report data Creative Commons License
This HTML file Creative Commons License