GENERAL INFO

Title: 000046471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31154
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: -906.080998948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5101 -1.2435 2.3405 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4646 -115.1974 -134.7293 -11.5968 6.7850 1.5048

JOB |

Energies

Energy Value Units
SCF Done: -906.080941895 Eh
Zero-point correction 0.412988 Eh
Thermal correction to Energy 0.435586 Eh
Thermal correction to Enthalpy 0.436530 Eh
Thermal correction to Gibbs Free Energy 0.361630 Eh
Sum of electronic and zero-point Energies -905.667954 Eh
Sum of electronic and thermal Energies -905.645356 Eh
Sum of electronic and thermal Enthalpies -905.644412 Eh
Sum of electronic and thermal Free Energies -905.719312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4888 1.5471 -2.1771 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8351 -116.6968 -133.8070 12.6591 -5.1009 3.9966

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