GENERAL INFO

Title: 000233734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.798886857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 1.9905 2.8266 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4120 -116.6421 -130.7801 -8.3891 3.6649 -5.0488

JOB |

Energies

Energy Value Units
SCF Done: -829.798896836 Eh
Zero-point correction 0.387888 Eh
Thermal correction to Energy 0.408648 Eh
Thermal correction to Enthalpy 0.409592 Eh
Thermal correction to Gibbs Free Energy 0.337128 Eh
Sum of electronic and zero-point Energies -829.411009 Eh
Sum of electronic and thermal Energies -829.390249 Eh
Sum of electronic and thermal Enthalpies -829.389304 Eh
Sum of electronic and thermal Free Energies -829.461769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7084 2.0569 2.9137 3.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2822 -117.2542 -130.4647 -7.4960 5.1935 -4.9579

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