GENERAL INFO

Title: 000167963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1020.05252946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 1.5512 1.5051 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2833 -145.2044 -139.0552 -0.3344 3.7487 10.7486

JOB |

Energies

Energy Value Units
SCF Done: -1020.05259174 Eh
Zero-point correction 0.414736 Eh
Thermal correction to Energy 0.438568 Eh
Thermal correction to Enthalpy 0.439512 Eh
Thermal correction to Gibbs Free Energy 0.360700 Eh
Sum of electronic and zero-point Energies -1019.637856 Eh
Sum of electronic and thermal Energies -1019.614024 Eh
Sum of electronic and thermal Enthalpies -1019.613080 Eh
Sum of electronic and thermal Free Energies -1019.691891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1963 -2.1969 -0.0464 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0815 -132.0675 -151.6721 -2.4203 -4.0587 4.8450

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