GENERAL INFO

Title: 000042508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -940.049453381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7231 -1.3151 -0.6833 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4701 -134.6287 -130.5614 2.4554 -5.7654 1.4793

JOB |

Energies

Energy Value Units
SCF Done: -940.049338881 Eh
Zero-point correction 0.404934 Eh
Thermal correction to Energy 0.426242 Eh
Thermal correction to Enthalpy 0.427186 Eh
Thermal correction to Gibbs Free Energy 0.353427 Eh
Sum of electronic and zero-point Energies -939.644405 Eh
Sum of electronic and thermal Energies -939.623097 Eh
Sum of electronic and thermal Enthalpies -939.622153 Eh
Sum of electronic and thermal Free Energies -939.695912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7717 -1.1770 0.7373 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5544 -134.8610 -130.5553 -3.5618 -5.3644 -0.9681

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