GENERAL INFO

Title: 000223222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131964
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: -833.333175892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3251 1.0022 0.7477 1.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2294 -123.3953 -116.0164 -0.0486 5.0727 6.3878

JOB |

Energies

Energy Value Units
SCF Done: -833.333165159 Eh
Zero-point correction 0.449888 Eh
Thermal correction to Energy 0.474501 Eh
Thermal correction to Enthalpy 0.475445 Eh
Thermal correction to Gibbs Free Energy 0.393472 Eh
Sum of electronic and zero-point Energies -832.883277 Eh
Sum of electronic and thermal Energies -832.858664 Eh
Sum of electronic and thermal Enthalpies -832.857720 Eh
Sum of electronic and thermal Free Energies -832.939693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3111 -1.0085 0.7452 1.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0932 -123.1773 -116.2904 0.1851 -5.3187 -6.5032

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