GENERAL INFO

Title: 000172964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107765
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: -1172.65373048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2366 2.2684 0.2090 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5078 -160.3530 -153.0970 -1.0369 3.0298 -1.0153

JOB |

Energies

Energy Value Units
SCF Done: -1172.65385001 Eh
Zero-point correction 0.472254 Eh
Thermal correction to Energy 0.496828 Eh
Thermal correction to Enthalpy 0.497772 Eh
Thermal correction to Gibbs Free Energy 0.418747 Eh
Sum of electronic and zero-point Energies -1172.181596 Eh
Sum of electronic and thermal Energies -1172.157022 Eh
Sum of electronic and thermal Enthalpies -1172.156078 Eh
Sum of electronic and thermal Free Energies -1172.235103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2920 2.1551 -0.2560 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5765 -160.4415 -153.0785 1.2535 2.0775 1.2708

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