GENERAL INFO

Title: 000216082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.888581495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5105 -1.4119 0.9814 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1309 -124.6746 -116.3374 -5.8862 -3.7542 -0.6532

JOB |

Energies

Energy Value Units
SCF Done: -904.888472756 Eh
Zero-point correction 0.392361 Eh
Thermal correction to Energy 0.413060 Eh
Thermal correction to Enthalpy 0.414004 Eh
Thermal correction to Gibbs Free Energy 0.342049 Eh
Sum of electronic and zero-point Energies -904.496111 Eh
Sum of electronic and thermal Energies -904.475413 Eh
Sum of electronic and thermal Enthalpies -904.474469 Eh
Sum of electronic and thermal Free Energies -904.546424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5747 -1.3469 0.9718 2.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3895 -124.4086 -116.6297 -6.0292 -3.8696 -0.5194

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