GENERAL INFO

Title: 000067215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2
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: -1000.15742174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -2.9142 0.9370 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5882 -138.3377 -141.8731 0.4729 -0.1218 -2.2440

JOB |

Energies

Energy Value Units
SCF Done: -1000.15739761 Eh
Zero-point correction 0.428011 Eh
Thermal correction to Energy 0.452453 Eh
Thermal correction to Enthalpy 0.453397 Eh
Thermal correction to Gibbs Free Energy 0.370841 Eh
Sum of electronic and zero-point Energies -999.729387 Eh
Sum of electronic and thermal Energies -999.704945 Eh
Sum of electronic and thermal Enthalpies -999.704001 Eh
Sum of electronic and thermal Free Energies -999.786556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 -2.9480 0.8241 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5869 -138.8502 -142.0516 0.2664 -0.3525 -1.9829

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