GENERAL INFO

Title: 000283297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180379
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: -1355.37937971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2700 0.6662 -0.7764 3.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5318 -180.5973 -152.5597 16.5486 3.6818 -0.7679

JOB |

Energies

Energy Value Units
SCF Done: -1355.37929173 Eh
Zero-point correction 0.385448 Eh
Thermal correction to Energy 0.413595 Eh
Thermal correction to Enthalpy 0.414539 Eh
Thermal correction to Gibbs Free Energy 0.319137 Eh
Sum of electronic and zero-point Energies -1354.993843 Eh
Sum of electronic and thermal Energies -1354.965697 Eh
Sum of electronic and thermal Enthalpies -1354.964753 Eh
Sum of electronic and thermal Free Energies -1355.060155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2218 -0.4080 1.0932 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5069 -178.0367 -152.0122 -18.4215 -2.7001 1.7071

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