GENERAL INFO

Title: 000031329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.654860720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6960 -0.9399 -0.0134 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5375 -117.8001 -119.7239 4.6354 7.0619 2.0465

JOB |

Energies

Energy Value Units
SCF Done: -829.654833213 Eh
Zero-point correction 0.392301 Eh
Thermal correction to Energy 0.409823 Eh
Thermal correction to Enthalpy 0.410767 Eh
Thermal correction to Gibbs Free Energy 0.349119 Eh
Sum of electronic and zero-point Energies -829.262533 Eh
Sum of electronic and thermal Energies -829.245011 Eh
Sum of electronic and thermal Enthalpies -829.244066 Eh
Sum of electronic and thermal Free Energies -829.305714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6650 -0.9943 -0.0134 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5944 -117.4613 -119.9106 -4.9081 6.8832 -2.2074

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