GENERAL INFO

Title: 000218332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO
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: -830.936481618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 0.1771 0.7294 0.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3308 -119.5786 -116.6137 1.1264 -3.0211 3.4332

JOB |

Energies

Energy Value Units
SCF Done: -830.936504843 Eh
Zero-point correction 0.414118 Eh
Thermal correction to Energy 0.433110 Eh
Thermal correction to Enthalpy 0.434054 Eh
Thermal correction to Gibbs Free Energy 0.365784 Eh
Sum of electronic and zero-point Energies -830.522387 Eh
Sum of electronic and thermal Energies -830.503395 Eh
Sum of electronic and thermal Enthalpies -830.502451 Eh
Sum of electronic and thermal Free Energies -830.570721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 0.2896 -0.6933 0.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2847 -118.4796 -117.7813 -0.6512 -2.9834 -3.8345

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