GENERAL INFO

Title: 000211446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126257
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: -1089.89929987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.3509 0.9572 1.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2759 -125.9779 -111.7002 -0.0210 0.0853 -10.4553

JOB |

Energies

Energy Value Units
SCF Done: -1089.89931016 Eh
Zero-point correction 0.351292 Eh
Thermal correction to Energy 0.375677 Eh
Thermal correction to Enthalpy 0.376622 Eh
Thermal correction to Gibbs Free Energy 0.294509 Eh
Sum of electronic and zero-point Energies -1089.548018 Eh
Sum of electronic and thermal Energies -1089.523633 Eh
Sum of electronic and thermal Enthalpies -1089.522689 Eh
Sum of electronic and thermal Free Energies -1089.604801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 0.4492 0.9157 1.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2744 -108.1034 -128.9367 -0.1101 -0.0521 6.8254

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