GENERAL INFO

Title: 000091174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59301
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: -1130.27829867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2751 2.5251 1.8168 4.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5845 -144.7673 -140.5085 -2.5673 6.1456 -2.2321

JOB |

Energies

Energy Value Units
SCF Done: -1130.27830584 Eh
Zero-point correction 0.401418 Eh
Thermal correction to Energy 0.426645 Eh
Thermal correction to Enthalpy 0.427589 Eh
Thermal correction to Gibbs Free Energy 0.345166 Eh
Sum of electronic and zero-point Energies -1129.876888 Eh
Sum of electronic and thermal Energies -1129.851661 Eh
Sum of electronic and thermal Enthalpies -1129.850717 Eh
Sum of electronic and thermal Free Energies -1129.933140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3134 2.7647 1.3353 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6154 -145.5647 -140.5190 -1.5447 5.7670 -1.8522

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