GENERAL INFO

Title: 000134274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 27 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: -1362.76593455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 0.3291 0.5652 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1917 -179.3836 -195.4535 -7.4293 2.5004 3.4330

JOB |

Energies

Energy Value Units
SCF Done: -1362.76590348 Eh
Zero-point correction 0.486700 Eh
Thermal correction to Energy 0.513654 Eh
Thermal correction to Enthalpy 0.514598 Eh
Thermal correction to Gibbs Free Energy 0.425359 Eh
Sum of electronic and zero-point Energies -1362.279203 Eh
Sum of electronic and thermal Energies -1362.252250 Eh
Sum of electronic and thermal Enthalpies -1362.251306 Eh
Sum of electronic and thermal Free Energies -1362.340545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3638 0.1850 -0.6209 3.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8191 -179.5866 -196.2359 5.9550 2.4565 -1.8617

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