GENERAL INFO

Title: 000162346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.45704663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1332 -2.4642 0.4087 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9057 -108.7041 -150.7520 0.9100 10.3863 -5.2947

JOB |

Energies

Energy Value Units
SCF Done: -1053.45704479 Eh
Zero-point correction 0.412855 Eh
Thermal correction to Energy 0.436240 Eh
Thermal correction to Enthalpy 0.437184 Eh
Thermal correction to Gibbs Free Energy 0.359811 Eh
Sum of electronic and zero-point Energies -1053.044189 Eh
Sum of electronic and thermal Energies -1053.020805 Eh
Sum of electronic and thermal Enthalpies -1053.019861 Eh
Sum of electronic and thermal Free Energies -1053.097234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0167 2.1757 0.0094 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2657 -108.1592 -152.4014 2.0141 -4.1011 -0.7117

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