GENERAL INFO

Title: 000180524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1007.42354774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8225 -0.1427 -0.0824 0.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2230 -143.2632 -161.5222 -2.0486 -8.1491 -2.8670

JOB |

Energies

Energy Value Units
SCF Done: -1007.42358792 Eh
Zero-point correction 0.482691 Eh
Thermal correction to Energy 0.507128 Eh
Thermal correction to Enthalpy 0.508072 Eh
Thermal correction to Gibbs Free Energy 0.425462 Eh
Sum of electronic and zero-point Energies -1006.940897 Eh
Sum of electronic and thermal Energies -1006.916460 Eh
Sum of electronic and thermal Enthalpies -1006.915516 Eh
Sum of electronic and thermal Free Energies -1006.998126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8196 -0.1679 0.0630 0.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1512 -144.1671 -160.5176 2.8567 -7.8812 4.9273

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