GENERAL INFO

Title: 000040216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25773
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: -1056.35552855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -0.6503 -1.5352 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9074 -128.6263 -141.7505 -14.6769 -9.6753 -3.1293

JOB |

Energies

Energy Value Units
SCF Done: -1056.35543981 Eh
Zero-point correction 0.420603 Eh
Thermal correction to Energy 0.444852 Eh
Thermal correction to Enthalpy 0.445796 Eh
Thermal correction to Gibbs Free Energy 0.364257 Eh
Sum of electronic and zero-point Energies -1055.934837 Eh
Sum of electronic and thermal Energies -1055.910588 Eh
Sum of electronic and thermal Enthalpies -1055.909644 Eh
Sum of electronic and thermal Free Energies -1055.991183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 0.6577 -1.5297 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3101 -124.9879 -142.1003 -11.4526 10.1486 2.0538

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