GENERAL INFO

Title: 000086847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 30
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: -1045.38765622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1350 -0.3087 0.0518 0.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8550 -150.6569 -161.3473 -0.6655 -5.8716 2.3712

JOB |

Energies

Energy Value Units
SCF Done: -1045.38767631 Eh
Zero-point correction 0.484502 Eh
Thermal correction to Energy 0.509101 Eh
Thermal correction to Enthalpy 0.510046 Eh
Thermal correction to Gibbs Free Energy 0.430929 Eh
Sum of electronic and zero-point Energies -1044.903174 Eh
Sum of electronic and thermal Energies -1044.878575 Eh
Sum of electronic and thermal Enthalpies -1044.877631 Eh
Sum of electronic and thermal Free Energies -1044.956748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 0.3162 0.0504 0.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9009 -150.6119 -161.3372 -0.1977 5.7442 -2.7379

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