GENERAL INFO

Title: 000018873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 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: -1172.69289199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0693 1.1255 0.0967 1.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2078 -160.7889 -150.6783 -6.3900 2.3275 1.8410

JOB |

Energies

Energy Value Units
SCF Done: -1172.69284913 Eh
Zero-point correction 0.468132 Eh
Thermal correction to Energy 0.494401 Eh
Thermal correction to Enthalpy 0.495345 Eh
Thermal correction to Gibbs Free Energy 0.408659 Eh
Sum of electronic and zero-point Energies -1172.224717 Eh
Sum of electronic and thermal Energies -1172.198448 Eh
Sum of electronic and thermal Enthalpies -1172.197504 Eh
Sum of electronic and thermal Free Energies -1172.284190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1673 0.9405 -0.4179 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9499 -161.2914 -150.6744 5.4361 0.4594 2.4401

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