GENERAL INFO

Title: 000065485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 2
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: -907.277709805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3492 -1.7102 -1.2217 3.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0729 -119.9188 -135.2109 -6.1198 1.0874 2.1993

JOB |

Energies

Energy Value Units
SCF Done: -907.277643443 Eh
Zero-point correction 0.436764 Eh
Thermal correction to Energy 0.458613 Eh
Thermal correction to Enthalpy 0.459557 Eh
Thermal correction to Gibbs Free Energy 0.383617 Eh
Sum of electronic and zero-point Energies -906.840880 Eh
Sum of electronic and thermal Energies -906.819031 Eh
Sum of electronic and thermal Enthalpies -906.818086 Eh
Sum of electronic and thermal Free Energies -906.894026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2303 -2.0867 0.9199 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6998 -119.5838 -135.0840 5.4493 1.1557 0.5058

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