GENERAL INFO

Title: 000067380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.909906783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 3.4266 1.3799 4.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6580 -121.4328 -126.2589 -3.0445 6.4665 -1.5907

JOB |

Energies

Energy Value Units
SCF Done: -904.909902019 Eh
Zero-point correction 0.396124 Eh
Thermal correction to Energy 0.415403 Eh
Thermal correction to Enthalpy 0.416348 Eh
Thermal correction to Gibbs Free Energy 0.350608 Eh
Sum of electronic and zero-point Energies -904.513778 Eh
Sum of electronic and thermal Energies -904.494499 Eh
Sum of electronic and thermal Enthalpies -904.493554 Eh
Sum of electronic and thermal Free Energies -904.559294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3021 3.4448 -1.4863 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1523 -121.7200 -126.2186 3.7625 6.2441 1.4164

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