GENERAL INFO

Title: 000219952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO
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: -833.322150083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2221 0.9470 -0.9953 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6177 -119.9487 -127.2687 -1.6232 -2.1344 0.6167

JOB |

Energies

Energy Value Units
SCF Done: -833.322110545 Eh
Zero-point correction 0.452619 Eh
Thermal correction to Energy 0.476368 Eh
Thermal correction to Enthalpy 0.477312 Eh
Thermal correction to Gibbs Free Energy 0.395062 Eh
Sum of electronic and zero-point Energies -832.869491 Eh
Sum of electronic and thermal Energies -832.845743 Eh
Sum of electronic and thermal Enthalpies -832.844798 Eh
Sum of electronic and thermal Free Energies -832.927049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2440 -0.9544 -0.9603 1.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8905 -120.0747 -127.1972 -1.6565 1.9284 -0.8287

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