GENERAL INFO

Title: 000246635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO7
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: -1317.37241655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7951 -1.2444 -2.4429 7.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7648 -152.6292 -165.0514 6.9624 1.1626 -10.6857

JOB |

Energies

Energy Value Units
SCF Done: -1317.37236357 Eh
Zero-point correction 0.389903 Eh
Thermal correction to Energy 0.418488 Eh
Thermal correction to Enthalpy 0.419433 Eh
Thermal correction to Gibbs Free Energy 0.325599 Eh
Sum of electronic and zero-point Energies -1316.982461 Eh
Sum of electronic and thermal Energies -1316.953875 Eh
Sum of electronic and thermal Enthalpies -1316.952931 Eh
Sum of electronic and thermal Free Energies -1317.046764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5469 -2.0728 -2.5556 7.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0185 -149.8959 -166.9747 0.6139 1.2267 -9.5010

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