GENERAL INFO

Title: 000230504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O5
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: -1300.95601979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9070 -3.5506 -2.6378 4.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6420 -162.2131 -152.0783 9.2288 -5.1209 -9.5136

JOB |

Energies

Energy Value Units
SCF Done: -1300.95598805 Eh
Zero-point correction 0.458455 Eh
Thermal correction to Energy 0.488448 Eh
Thermal correction to Enthalpy 0.489392 Eh
Thermal correction to Gibbs Free Energy 0.394086 Eh
Sum of electronic and zero-point Energies -1300.497533 Eh
Sum of electronic and thermal Energies -1300.467540 Eh
Sum of electronic and thermal Enthalpies -1300.466596 Eh
Sum of electronic and thermal Free Energies -1300.561902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 4.1245 -2.2815 4.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9435 -159.5440 -150.6649 6.3475 2.3623 10.4280

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