GENERAL INFO

Title: 000297331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35NO
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: -835.769019103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0421 3.2566 0.7287 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7818 -137.8982 -126.0212 4.2334 -0.8965 0.8315

JOB |

Energies

Energy Value Units
SCF Done: -835.769020732 Eh
Zero-point correction 0.498347 Eh
Thermal correction to Energy 0.522962 Eh
Thermal correction to Enthalpy 0.523906 Eh
Thermal correction to Gibbs Free Energy 0.440345 Eh
Sum of electronic and zero-point Energies -835.270674 Eh
Sum of electronic and thermal Energies -835.246059 Eh
Sum of electronic and thermal Enthalpies -835.245115 Eh
Sum of electronic and thermal Free Energies -835.328676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0717 2.5145 -2.1662 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5585 -136.0563 -128.3924 -4.0654 1.4277 4.7791

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