GENERAL INFO

Title: 000215347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO4
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: -1056.32339694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5306 -1.7352 -2.6049 3.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7403 -133.3282 -145.2042 10.6025 6.5386 0.4710

JOB |

Energies

Energy Value Units
SCF Done: -1056.32329388 Eh
Zero-point correction 0.421294 Eh
Thermal correction to Energy 0.444998 Eh
Thermal correction to Enthalpy 0.445942 Eh
Thermal correction to Gibbs Free Energy 0.366698 Eh
Sum of electronic and zero-point Energies -1055.902000 Eh
Sum of electronic and thermal Energies -1055.878296 Eh
Sum of electronic and thermal Enthalpies -1055.877352 Eh
Sum of electronic and thermal Free Energies -1055.956595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8653 1.5029 -2.6592 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3235 -136.9836 -144.6213 5.3990 -6.9308 0.7743

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