GENERAL INFO

Title: 000247562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H26
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: -1157.16686933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0019 0.3417 0.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8580 -156.9861 -169.1398 -2.3559 -0.0511 -0.1045

JOB |

Energies

Energy Value Units
SCF Done: -1157.16699320 Eh
Zero-point correction 0.458969 Eh
Thermal correction to Energy 0.484574 Eh
Thermal correction to Enthalpy 0.485518 Eh
Thermal correction to Gibbs Free Energy 0.399393 Eh
Sum of electronic and zero-point Energies -1156.708025 Eh
Sum of electronic and thermal Energies -1156.682420 Eh
Sum of electronic and thermal Enthalpies -1156.681475 Eh
Sum of electronic and thermal Free Energies -1156.767600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0009 0.3425 0.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6246 -160.2140 -169.1577 -6.3228 -0.0616 0.0012

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