GENERAL INFO

Title: 000183208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 O 1
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: -1077.78531752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 -0.0954 -1.6349 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0966 -138.0183 -171.4353 -0.2004 3.9667 -4.4048

JOB |

Energies

Energy Value Units
SCF Done: -1077.78534750 Eh
Zero-point correction 0.401992 Eh
Thermal correction to Energy 0.422595 Eh
Thermal correction to Enthalpy 0.423539 Eh
Thermal correction to Gibbs Free Energy 0.353029 Eh
Sum of electronic and zero-point Energies -1077.383355 Eh
Sum of electronic and thermal Energies -1077.362753 Eh
Sum of electronic and thermal Enthalpies -1077.361809 Eh
Sum of electronic and thermal Free Energies -1077.432318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5561 0.2691 -1.6045 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4286 -138.0951 -171.4174 0.4367 -3.4763 4.4189

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