GENERAL INFO

Title: 000026734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19022
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: -907.257673414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 1.0452 -2.8007 4.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7439 -127.4039 -129.3051 -1.8179 0.7607 3.6180

JOB |

Energies

Energy Value Units
SCF Done: -907.257637011 Eh
Zero-point correction 0.433585 Eh
Thermal correction to Energy 0.457547 Eh
Thermal correction to Enthalpy 0.458491 Eh
Thermal correction to Gibbs Free Energy 0.377382 Eh
Sum of electronic and zero-point Energies -906.824052 Eh
Sum of electronic and thermal Energies -906.800090 Eh
Sum of electronic and thermal Enthalpies -906.799146 Eh
Sum of electronic and thermal Free Energies -906.880255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1495 0.2474 3.1252 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4495 -125.2817 -131.5619 0.9273 -2.1275 1.9258

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