GENERAL INFO

Title: 000023071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 1
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: -1022.40893518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6700 -1.3297 1.3719 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9309 -142.2222 -145.9154 0.2477 0.3870 2.8890

JOB |

Energies

Energy Value Units
SCF Done: -1022.40894275 Eh
Zero-point correction 0.464652 Eh
Thermal correction to Energy 0.487402 Eh
Thermal correction to Enthalpy 0.488346 Eh
Thermal correction to Gibbs Free Energy 0.411214 Eh
Sum of electronic and zero-point Energies -1021.944291 Eh
Sum of electronic and thermal Energies -1021.921541 Eh
Sum of electronic and thermal Enthalpies -1021.920596 Eh
Sum of electronic and thermal Free Energies -1021.997729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7827 1.4091 1.1280 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4630 -142.9312 -145.3147 0.4827 0.1344 -3.3545

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