GENERAL INFO

Title: 000039846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 5
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: -1052.93427506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4627 -3.3279 2.4032 5.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1550 -109.5492 -128.0146 -25.8658 1.9279 1.8347

JOB |

Energies

Energy Value Units
SCF Done: -1052.93430875 Eh
Zero-point correction 0.367801 Eh
Thermal correction to Energy 0.390971 Eh
Thermal correction to Enthalpy 0.391915 Eh
Thermal correction to Gibbs Free Energy 0.312986 Eh
Sum of electronic and zero-point Energies -1052.566508 Eh
Sum of electronic and thermal Energies -1052.543337 Eh
Sum of electronic and thermal Enthalpies -1052.542393 Eh
Sum of electronic and thermal Free Energies -1052.621323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1694 3.4310 2.6502 5.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1449 -113.4084 -130.0578 -28.5207 -4.9227 -3.0053

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