GENERAL INFO

Title: 000260302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O3
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: -1150.63918835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8265 -0.7451 1.8239 2.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0293 -160.1826 -153.3690 1.2700 -7.9913 9.6127

JOB |

Energies

Energy Value Units
SCF Done: -1150.63902276 Eh
Zero-point correction 0.451993 Eh
Thermal correction to Energy 0.478029 Eh
Thermal correction to Enthalpy 0.478973 Eh
Thermal correction to Gibbs Free Energy 0.390776 Eh
Sum of electronic and zero-point Energies -1150.187030 Eh
Sum of electronic and thermal Energies -1150.160994 Eh
Sum of electronic and thermal Enthalpies -1150.160050 Eh
Sum of electronic and thermal Free Energies -1150.248247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1273 0.4338 -1.7621 2.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2955 -157.4642 -153.2033 -1.4113 7.8891 9.2420

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