GENERAL INFO

Title: 000202341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1060.47334718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 -2.1674 -0.6920 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9355 -152.5461 -145.7243 4.0033 5.3960 -2.1817

JOB |

Energies

Energy Value Units
SCF Done: -1060.47330208 Eh
Zero-point correction 0.471048 Eh
Thermal correction to Energy 0.494050 Eh
Thermal correction to Enthalpy 0.494994 Eh
Thermal correction to Gibbs Free Energy 0.417654 Eh
Sum of electronic and zero-point Energies -1060.002254 Eh
Sum of electronic and thermal Energies -1059.979252 Eh
Sum of electronic and thermal Enthalpies -1059.978308 Eh
Sum of electronic and thermal Free Energies -1060.055648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1272 2.1184 -0.3972 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3738 -153.9987 -145.0837 3.3489 -4.5265 1.6891

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