GENERAL INFO

Title: 000014712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1002.53740700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7627 -2.5241 -2.3325 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0623 -152.0162 -151.0027 -3.4111 1.1519 -9.7577

JOB |

Energies

Energy Value Units
SCF Done: -1002.53732474 Eh
Zero-point correction 0.474199 Eh
Thermal correction to Energy 0.498657 Eh
Thermal correction to Enthalpy 0.499601 Eh
Thermal correction to Gibbs Free Energy 0.419278 Eh
Sum of electronic and zero-point Energies -1002.063126 Eh
Sum of electronic and thermal Energies -1002.038668 Eh
Sum of electronic and thermal Enthalpies -1002.037724 Eh
Sum of electronic and thermal Free Energies -1002.118047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6724 -2.4500 -2.4371 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0772 -150.5220 -152.0154 -4.0785 0.3797 -9.6219

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