GENERAL INFO

Title: 000067426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1056.32361768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 -0.7035 -4.9568 5.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1056 -137.4807 -141.3877 4.8426 6.6814 -1.6570

JOB |

Energies

Energy Value Units
SCF Done: -1056.32354829 Eh
Zero-point correction 0.416060 Eh
Thermal correction to Energy 0.443175 Eh
Thermal correction to Enthalpy 0.444119 Eh
Thermal correction to Gibbs Free Energy 0.357521 Eh
Sum of electronic and zero-point Energies -1055.907488 Eh
Sum of electronic and thermal Energies -1055.880373 Eh
Sum of electronic and thermal Enthalpies -1055.879429 Eh
Sum of electronic and thermal Free Energies -1055.966027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0343 3.1224 3.9106 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8667 -140.1309 -139.8948 -7.1598 -3.1839 -2.9620

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