GENERAL INFO

Title: 000130686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: -1209.28497254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4108 -0.1963 0.0553 2.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6589 -155.4123 -169.3293 -3.8219 -7.1789 -5.2971

JOB |

Energies

Energy Value Units
SCF Done: -1209.28494346 Eh
Zero-point correction 0.437755 Eh
Thermal correction to Energy 0.462472 Eh
Thermal correction to Enthalpy 0.463416 Eh
Thermal correction to Gibbs Free Energy 0.381973 Eh
Sum of electronic and zero-point Energies -1208.847188 Eh
Sum of electronic and thermal Energies -1208.822471 Eh
Sum of electronic and thermal Enthalpies -1208.821527 Eh
Sum of electronic and thermal Free Energies -1208.902970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4189 0.0398 0.0249 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7965 -153.9260 -170.2630 -3.1359 -7.7548 -3.1829

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