GENERAL INFO

Title: 000212723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5
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: -1127.90754006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3389 3.9879 2.9705 5.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7806 -143.3055 -128.8781 -8.3180 -4.5735 -3.6030

JOB |

Energies

Energy Value Units
SCF Done: -1127.90742334 Eh
Zero-point correction 0.357819 Eh
Thermal correction to Energy 0.382344 Eh
Thermal correction to Enthalpy 0.383288 Eh
Thermal correction to Gibbs Free Energy 0.298867 Eh
Sum of electronic and zero-point Energies -1127.549605 Eh
Sum of electronic and thermal Energies -1127.525080 Eh
Sum of electronic and thermal Enthalpies -1127.524136 Eh
Sum of electronic and thermal Free Energies -1127.608556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6069 1.4430 -4.2003 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6690 -134.1382 -130.6893 5.3360 -6.8602 5.2248

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