GENERAL INFO

Title: 000014720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24
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: -965.787206471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 -0.1998 0.0295 0.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8710 -133.3039 -155.7068 -1.5827 -0.8597 1.0181

JOB |

Energies

Energy Value Units
SCF Done: -965.787172483 Eh
Zero-point correction 0.410959 Eh
Thermal correction to Energy 0.431674 Eh
Thermal correction to Enthalpy 0.432618 Eh
Thermal correction to Gibbs Free Energy 0.362981 Eh
Sum of electronic and zero-point Energies -965.376213 Eh
Sum of electronic and thermal Energies -965.355499 Eh
Sum of electronic and thermal Enthalpies -965.354555 Eh
Sum of electronic and thermal Free Energies -965.424191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8013 0.2169 -0.0324 0.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0481 -133.3439 -155.7240 1.4491 0.8960 0.7539

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