GENERAL INFO

Title: 000199363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 2
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: -1249.78427941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 -0.7462 -2.1465 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8573 -172.2182 -167.0531 -1.6220 -2.4624 -0.5004

JOB |

Energies

Energy Value Units
SCF Done: -1249.78430200 Eh
Zero-point correction 0.490061 Eh
Thermal correction to Energy 0.517192 Eh
Thermal correction to Enthalpy 0.518136 Eh
Thermal correction to Gibbs Free Energy 0.430667 Eh
Sum of electronic and zero-point Energies -1249.294241 Eh
Sum of electronic and thermal Energies -1249.267110 Eh
Sum of electronic and thermal Enthalpies -1249.266166 Eh
Sum of electronic and thermal Free Energies -1249.353635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 -0.7508 2.1489 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9324 -172.1108 -166.7184 1.3578 -2.4156 0.1536

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