GENERAL INFO

Title: 000290591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H26
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: -1195.21695411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1274 -0.0139 0.0608 0.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9516 -165.4664 -183.8172 -2.3396 -6.9873 4.8648

JOB |

Energies

Energy Value Units
SCF Done: -1195.21700123 Eh
Zero-point correction 0.465206 Eh
Thermal correction to Energy 0.490873 Eh
Thermal correction to Enthalpy 0.491817 Eh
Thermal correction to Gibbs Free Energy 0.406348 Eh
Sum of electronic and zero-point Energies -1194.751795 Eh
Sum of electronic and thermal Energies -1194.726128 Eh
Sum of electronic and thermal Enthalpies -1194.725184 Eh
Sum of electronic and thermal Free Energies -1194.810654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.0069 -0.0709 0.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7751 -165.2886 -185.1666 2.9133 -5.4725 -3.5311

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