GENERAL INFO

Title: 000270471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO6
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: -1355.26033979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 -4.5587 0.9265 4.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9550 -187.6685 -172.3656 -11.0235 7.1222 2.3646

JOB |

Energies

Energy Value Units
SCF Done: -1355.26022030 Eh
Zero-point correction 0.385391 Eh
Thermal correction to Energy 0.412478 Eh
Thermal correction to Enthalpy 0.413422 Eh
Thermal correction to Gibbs Free Energy 0.323363 Eh
Sum of electronic and zero-point Energies -1354.874830 Eh
Sum of electronic and thermal Energies -1354.847742 Eh
Sum of electronic and thermal Enthalpies -1354.846798 Eh
Sum of electronic and thermal Free Energies -1354.936858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 4.6519 0.2513 4.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0905 -187.2724 -172.3785 10.3225 -3.2440 -2.3330

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