GENERAL INFO

Title: 000287149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.91774277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8279 5.6848 1.7444 7.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1177 -146.3496 -145.6649 -24.7670 2.8225 -9.2602

JOB |

Energies

Energy Value Units
SCF Done: -1089.91777999 Eh
Zero-point correction 0.353542 Eh
Thermal correction to Energy 0.376862 Eh
Thermal correction to Enthalpy 0.377806 Eh
Thermal correction to Gibbs Free Energy 0.296902 Eh
Sum of electronic and zero-point Energies -1089.564238 Eh
Sum of electronic and thermal Energies -1089.540918 Eh
Sum of electronic and thermal Enthalpies -1089.539974 Eh
Sum of electronic and thermal Free Energies -1089.620878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7048 -5.2002 -0.9203 7.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3927 -142.2123 -143.5503 29.8827 -4.0260 -8.6755

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