GENERAL INFO

Title: 000265640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H22
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: -1192.86331367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1840 -0.1268 0.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1506 -170.4007 -169.4119 -0.0030 -0.0025 -8.4368

JOB |

Energies

Energy Value Units
SCF Done: -1192.86327298 Eh
Zero-point correction 0.422999 Eh
Thermal correction to Energy 0.446381 Eh
Thermal correction to Enthalpy 0.447325 Eh
Thermal correction to Gibbs Free Energy 0.370056 Eh
Sum of electronic and zero-point Energies -1192.440274 Eh
Sum of electronic and thermal Energies -1192.416892 Eh
Sum of electronic and thermal Enthalpies -1192.415948 Eh
Sum of electronic and thermal Free Energies -1192.493217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1910 0.1163 0.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1536 -169.4638 -170.3607 -0.0001 -0.0003 -8.4351

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