GENERAL INFO

Title: 000025984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17263
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: -829.753215868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4599 0.3731 -2.8296 3.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3376 -121.4581 -119.1701 6.4836 -2.2495 3.6381

JOB |

Energies

Energy Value Units
SCF Done: -829.753348548 Eh
Zero-point correction 0.392453 Eh
Thermal correction to Energy 0.410521 Eh
Thermal correction to Enthalpy 0.411465 Eh
Thermal correction to Gibbs Free Energy 0.345044 Eh
Sum of electronic and zero-point Energies -829.360895 Eh
Sum of electronic and thermal Energies -829.342828 Eh
Sum of electronic and thermal Enthalpies -829.341883 Eh
Sum of electronic and thermal Free Energies -829.408304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4056 -1.0019 -2.7005 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0423 -122.7672 -117.7635 7.2274 1.4556 -2.7403

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