GENERAL INFO

Title: 000285759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO5
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: -1282.50444518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 -0.3938 -0.6931 0.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9817 -161.1710 -158.2566 3.2764 -10.4285 -2.8375

JOB |

Energies

Energy Value Units
SCF Done: -1282.50436389 Eh
Zero-point correction 0.424313 Eh
Thermal correction to Energy 0.452800 Eh
Thermal correction to Enthalpy 0.453744 Eh
Thermal correction to Gibbs Free Energy 0.363122 Eh
Sum of electronic and zero-point Energies -1282.080051 Eh
Sum of electronic and thermal Energies -1282.051564 Eh
Sum of electronic and thermal Enthalpies -1282.050620 Eh
Sum of electronic and thermal Free Energies -1282.141242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 0.5519 -0.7517 0.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2227 -159.0586 -158.8805 -6.1415 9.8431 -3.4484

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