GENERAL INFO

Title: 000254136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO6
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: -1205.51850428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7174 4.1832 0.6715 5.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0338 -143.1109 -139.6606 4.7626 4.7695 2.1115

JOB |

Energies

Energy Value Units
SCF Done: -1205.51846258 Eh
Zero-point correction 0.403766 Eh
Thermal correction to Energy 0.432200 Eh
Thermal correction to Enthalpy 0.433145 Eh
Thermal correction to Gibbs Free Energy 0.340321 Eh
Sum of electronic and zero-point Energies -1205.114697 Eh
Sum of electronic and thermal Energies -1205.086262 Eh
Sum of electronic and thermal Enthalpies -1205.085318 Eh
Sum of electronic and thermal Free Energies -1205.178142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1220 4.2366 1.6959 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2178 -142.8033 -138.0174 4.3547 5.6914 2.2614

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