GENERAL INFO

Title: 000058823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1171.51924574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0198 2.1920 -2.2896 3.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5873 -146.1168 -160.0104 -3.9050 2.1910 -3.2630

JOB |

Energies

Energy Value Units
SCF Done: -1171.51920677 Eh
Zero-point correction 0.450181 Eh
Thermal correction to Energy 0.473676 Eh
Thermal correction to Enthalpy 0.474620 Eh
Thermal correction to Gibbs Free Energy 0.393209 Eh
Sum of electronic and zero-point Energies -1171.069025 Eh
Sum of electronic and thermal Energies -1171.045531 Eh
Sum of electronic and thermal Enthalpies -1171.044587 Eh
Sum of electronic and thermal Free Energies -1171.125998 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -2.4601 -1.8576 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7199 -146.6963 -160.4895 -6.0266 -1.2148 0.4710

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