GENERAL INFO

Title: 000296520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.46522475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2830 -1.4420 1.0054 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3718 -154.3490 -153.8966 9.3620 7.2026 8.2419

JOB |

Energies

Energy Value Units
SCF Done: -1244.46523806 Eh
Zero-point correction 0.420488 Eh
Thermal correction to Energy 0.447694 Eh
Thermal correction to Enthalpy 0.448638 Eh
Thermal correction to Gibbs Free Energy 0.362235 Eh
Sum of electronic and zero-point Energies -1244.044750 Eh
Sum of electronic and thermal Energies -1244.017544 Eh
Sum of electronic and thermal Enthalpies -1244.016600 Eh
Sum of electronic and thermal Free Energies -1244.103003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3202 -1.6728 -0.2188 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0004 -160.7888 -146.7107 -4.5416 10.5818 -4.4623

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