GENERAL INFO

Title: 000030310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20948
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: -907.276004090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9616 2.7072 1.6882 5.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9292 -129.4232 -130.1262 -9.2361 -9.9287 -0.7120

JOB |

Energies

Energy Value Units
SCF Done: -907.276029133 Eh
Zero-point correction 0.432468 Eh
Thermal correction to Energy 0.457070 Eh
Thermal correction to Enthalpy 0.458014 Eh
Thermal correction to Gibbs Free Energy 0.375243 Eh
Sum of electronic and zero-point Energies -906.843561 Eh
Sum of electronic and thermal Energies -906.818960 Eh
Sum of electronic and thermal Enthalpies -906.818015 Eh
Sum of electronic and thermal Free Energies -906.900786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9176 3.2233 0.4813 5.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0752 -130.5204 -129.7619 -13.3420 -3.5035 -0.9449

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