GENERAL INFO

Title: 000231788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26O
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: -1156.22700566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -0.7101 -0.4068 0.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7828 -155.5506 -161.9673 -2.6548 -1.8728 3.0095

JOB |

Energies

Energy Value Units
SCF Done: -1156.22697907 Eh
Zero-point correction 0.451701 Eh
Thermal correction to Energy 0.477052 Eh
Thermal correction to Enthalpy 0.477997 Eh
Thermal correction to Gibbs Free Energy 0.393833 Eh
Sum of electronic and zero-point Energies -1155.775278 Eh
Sum of electronic and thermal Energies -1155.749927 Eh
Sum of electronic and thermal Enthalpies -1155.748982 Eh
Sum of electronic and thermal Free Energies -1155.833146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 0.2969 0.7785 0.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0910 -162.6211 -155.5796 -1.5312 -4.3434 1.9022

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