GENERAL INFO

Title: 000095821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60670
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: -906.081157563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6945 -2.3207 -1.8608 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7409 -123.2617 -134.3956 -9.1677 -13.8187 -4.3185

JOB |

Energies

Energy Value Units
SCF Done: -906.081143037 Eh
Zero-point correction 0.410070 Eh
Thermal correction to Energy 0.434516 Eh
Thermal correction to Enthalpy 0.435460 Eh
Thermal correction to Gibbs Free Energy 0.353874 Eh
Sum of electronic and zero-point Energies -905.671073 Eh
Sum of electronic and thermal Energies -905.646627 Eh
Sum of electronic and thermal Enthalpies -905.645683 Eh
Sum of electronic and thermal Free Energies -905.727269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5712 2.6230 1.4560 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5422 -125.6502 -133.2411 10.6121 11.6487 -6.7265

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