GENERAL INFO

Title: 000218202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5
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: -1051.84845367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5362 3.8114 -0.0159 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0730 -119.2759 -133.0764 -13.8879 -4.8161 -3.0274

JOB |

Energies

Energy Value Units
SCF Done: -1051.84846206 Eh
Zero-point correction 0.343393 Eh
Thermal correction to Energy 0.366634 Eh
Thermal correction to Enthalpy 0.367578 Eh
Thermal correction to Gibbs Free Energy 0.290251 Eh
Sum of electronic and zero-point Energies -1051.505069 Eh
Sum of electronic and thermal Energies -1051.481828 Eh
Sum of electronic and thermal Enthalpies -1051.480884 Eh
Sum of electronic and thermal Free Energies -1051.558211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3016 -3.7909 0.5968 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9604 -119.3215 -131.7834 14.6598 3.0316 -4.7566

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