GENERAL INFO

Title: 000158640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96955
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: -1019.98408850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 -0.4838 0.4769 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3706 -143.1223 -137.4749 4.8775 4.1374 5.9500

JOB |

Energies

Energy Value Units
SCF Done: -1019.98405446 Eh
Zero-point correction 0.415871 Eh
Thermal correction to Energy 0.438216 Eh
Thermal correction to Enthalpy 0.439161 Eh
Thermal correction to Gibbs Free Energy 0.361576 Eh
Sum of electronic and zero-point Energies -1019.568184 Eh
Sum of electronic and thermal Energies -1019.545838 Eh
Sum of electronic and thermal Enthalpies -1019.544894 Eh
Sum of electronic and thermal Free Energies -1019.622478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5942 0.4666 0.4883 0.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6889 -142.3596 -137.9042 4.9417 -3.7180 -6.2808

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