GENERAL INFO

Title: 000188157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30
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: -1007.41335199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8188 0.7011 0.3465 1.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6322 -146.7909 -160.6913 1.3514 0.6727 5.1209

JOB |

Energies

Energy Value Units
SCF Done: -1007.41340121 Eh
Zero-point correction 0.484796 Eh
Thermal correction to Energy 0.507462 Eh
Thermal correction to Enthalpy 0.508406 Eh
Thermal correction to Gibbs Free Energy 0.435631 Eh
Sum of electronic and zero-point Energies -1006.928605 Eh
Sum of electronic and thermal Energies -1006.905939 Eh
Sum of electronic and thermal Enthalpies -1006.904995 Eh
Sum of electronic and thermal Free Energies -1006.977771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8086 -0.7152 -0.3421 1.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8950 -146.7541 -160.7884 -1.4568 -0.7555 4.9755

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