GENERAL INFO

Title: 000188435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1130.30910932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1820 3.7995 3.5107 5.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5167 -154.5043 -139.8869 15.0436 -1.6626 -0.5747

JOB |

Energies

Energy Value Units
SCF Done: -1130.30906125 Eh
Zero-point correction 0.405178 Eh
Thermal correction to Energy 0.427727 Eh
Thermal correction to Enthalpy 0.428671 Eh
Thermal correction to Gibbs Free Energy 0.355521 Eh
Sum of electronic and zero-point Energies -1129.903884 Eh
Sum of electronic and thermal Energies -1129.881334 Eh
Sum of electronic and thermal Enthalpies -1129.880390 Eh
Sum of electronic and thermal Free Energies -1129.953540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7183 3.3585 4.0455 5.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2681 -158.8362 -140.2036 11.1066 0.1160 -2.2070

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