GENERAL INFO

Title: 000070415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.871335734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0982 -0.8559 3.1735 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3096 -140.8150 -130.0607 -6.4088 13.2970 7.4577

JOB |

Energies

Energy Value Units
SCF Done: -938.871343454 Eh
Zero-point correction 0.383306 Eh
Thermal correction to Energy 0.404553 Eh
Thermal correction to Enthalpy 0.405497 Eh
Thermal correction to Gibbs Free Energy 0.331981 Eh
Sum of electronic and zero-point Energies -938.488037 Eh
Sum of electronic and thermal Energies -938.466791 Eh
Sum of electronic and thermal Enthalpies -938.465846 Eh
Sum of electronic and thermal Free Energies -938.539363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7591 -0.7539 3.3982 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3451 -140.3908 -133.9587 -4.6075 13.7961 9.4268

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