GENERAL INFO

Title: 000170585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102358
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: -1045.41835978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 0.1264 -0.2445 0.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5978 -151.5971 -158.3887 -3.3053 -0.4322 0.9860

JOB |

Energies

Energy Value Units
SCF Done: -1045.41836481 Eh
Zero-point correction 0.486302 Eh
Thermal correction to Energy 0.510914 Eh
Thermal correction to Enthalpy 0.511858 Eh
Thermal correction to Gibbs Free Energy 0.432764 Eh
Sum of electronic and zero-point Energies -1044.932063 Eh
Sum of electronic and thermal Energies -1044.907451 Eh
Sum of electronic and thermal Enthalpies -1044.906507 Eh
Sum of electronic and thermal Free Energies -1044.985601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6102 -0.0095 0.3123 0.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4794 -150.6478 -158.5625 1.4996 0.3553 -0.3017

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