GENERAL INFO

Title: 000095812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.077565732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0836 2.3480 2.0349 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7643 -123.2168 -132.6852 11.1720 16.5487 -3.7053

JOB |

Energies

Energy Value Units
SCF Done: -906.077605909 Eh
Zero-point correction 0.409638 Eh
Thermal correction to Energy 0.434419 Eh
Thermal correction to Enthalpy 0.435364 Eh
Thermal correction to Gibbs Free Energy 0.352197 Eh
Sum of electronic and zero-point Energies -905.667968 Eh
Sum of electronic and thermal Energies -905.643186 Eh
Sum of electronic and thermal Enthalpies -905.642242 Eh
Sum of electronic and thermal Free Energies -905.725409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9103 2.6208 1.7697 3.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0887 -125.4774 -132.1084 12.2883 15.0255 -5.7906

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