GENERAL INFO

Title: 000231539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H28
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: -1120.38739384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0001 -1.0396 1.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8033 -156.5671 -169.8308 1.3706 -0.0029 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1120.38711922 Eh
Zero-point correction 0.482054 Eh
Thermal correction to Energy 0.505387 Eh
Thermal correction to Enthalpy 0.506331 Eh
Thermal correction to Gibbs Free Energy 0.426749 Eh
Sum of electronic and zero-point Energies -1119.905066 Eh
Sum of electronic and thermal Energies -1119.881732 Eh
Sum of electronic and thermal Enthalpies -1119.880788 Eh
Sum of electronic and thermal Free Energies -1119.960370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0005 1.0403 1.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5160 -156.8629 -170.0516 -1.5657 0.0017 0.0011

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