GENERAL INFO

Title: 000264714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO6
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: -1317.24295370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9612 -0.9731 -3.1286 5.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6582 -134.8799 -170.6089 -13.1621 -5.9460 -14.6561

JOB |

Energies

Energy Value Units
SCF Done: -1317.24290240 Eh
Zero-point correction 0.383099 Eh
Thermal correction to Energy 0.407822 Eh
Thermal correction to Enthalpy 0.408766 Eh
Thermal correction to Gibbs Free Energy 0.325249 Eh
Sum of electronic and zero-point Energies -1316.859804 Eh
Sum of electronic and thermal Energies -1316.835080 Eh
Sum of electronic and thermal Enthalpies -1316.834136 Eh
Sum of electronic and thermal Free Energies -1316.917653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 -5.1728 -2.8469 5.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6033 -163.5867 -169.5028 11.6042 13.9011 -7.3576

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