GENERAL INFO

Title: 000041830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 4
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: -977.833877353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8779 0.3120 0.2679 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5383 -117.7535 -122.7794 6.5746 4.1532 1.3719

JOB |

Energies

Energy Value Units
SCF Done: -977.833884405 Eh
Zero-point correction 0.367129 Eh
Thermal correction to Energy 0.387771 Eh
Thermal correction to Enthalpy 0.388715 Eh
Thermal correction to Gibbs Free Energy 0.314862 Eh
Sum of electronic and zero-point Energies -977.466756 Eh
Sum of electronic and thermal Energies -977.446113 Eh
Sum of electronic and thermal Enthalpies -977.445169 Eh
Sum of electronic and thermal Free Energies -977.519022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8725 -0.3529 0.2534 1.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7112 -118.0504 -122.7393 7.0778 -3.9781 -1.2941

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