GENERAL INFO

Title: 000020157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 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: -981.731020664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -1.2099 0.0220 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0924 -137.9779 -141.5647 1.0933 -5.9807 6.3607

JOB |

Energies

Energy Value Units
SCF Done: -981.730994800 Eh
Zero-point correction 0.397612 Eh
Thermal correction to Energy 0.418563 Eh
Thermal correction to Enthalpy 0.419507 Eh
Thermal correction to Gibbs Free Energy 0.345188 Eh
Sum of electronic and zero-point Energies -981.333383 Eh
Sum of electronic and thermal Energies -981.312432 Eh
Sum of electronic and thermal Enthalpies -981.311487 Eh
Sum of electronic and thermal Free Energies -981.385807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 -1.1694 0.1202 1.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3337 -136.8728 -143.4517 0.4007 -5.4043 6.3209

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