GENERAL INFO

Title: 000044276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22
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: -888.463002706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 -0.2385 -0.1195 0.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5395 -123.2368 -143.3206 -1.1692 -3.9098 -5.1707

JOB |

Energies

Energy Value Units
SCF Done: -888.462929160 Eh
Zero-point correction 0.376839 Eh
Thermal correction to Energy 0.396273 Eh
Thermal correction to Enthalpy 0.397217 Eh
Thermal correction to Gibbs Free Energy 0.328154 Eh
Sum of electronic and zero-point Energies -888.086090 Eh
Sum of electronic and thermal Energies -888.066656 Eh
Sum of electronic and thermal Enthalpies -888.065712 Eh
Sum of electronic and thermal Free Energies -888.134775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 -0.2216 0.1183 0.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8520 -123.4190 -143.1339 1.4441 -3.9351 5.5063

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