GENERAL INFO

Title: 000044364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1159.62460776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0009 0.0840 0.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8297 -159.8350 -185.5013 -0.9121 0.0025 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1159.62446054 Eh
Zero-point correction 0.506746 Eh
Thermal correction to Energy 0.532951 Eh
Thermal correction to Enthalpy 0.533896 Eh
Thermal correction to Gibbs Free Energy 0.449998 Eh
Sum of electronic and zero-point Energies -1159.117714 Eh
Sum of electronic and thermal Energies -1159.091509 Eh
Sum of electronic and thermal Enthalpies -1159.090565 Eh
Sum of electronic and thermal Free Energies -1159.174463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0008 0.0851 0.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3527 -160.3214 -185.5319 -1.2479 -0.0036 0.0046

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