GENERAL INFO

Title: 000211407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.62812800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 0.3993 -0.5940 0.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1448 -156.4363 -153.5674 7.7170 2.2590 -7.6096

JOB |

Energies

Energy Value Units
SCF Done: -1224.62802083 Eh
Zero-point correction 0.436068 Eh
Thermal correction to Energy 0.461655 Eh
Thermal correction to Enthalpy 0.462599 Eh
Thermal correction to Gibbs Free Energy 0.377220 Eh
Sum of electronic and zero-point Energies -1224.191953 Eh
Sum of electronic and thermal Energies -1224.166366 Eh
Sum of electronic and thermal Enthalpies -1224.165421 Eh
Sum of electronic and thermal Free Energies -1224.250801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 -0.4564 -0.4068 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2224 -152.3541 -159.6583 2.3852 -3.1392 7.3037

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