GENERAL INFO

Title: 000264484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20
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: -1001.42993003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 0.0028 0.0623 0.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4143 -131.0453 -162.6090 -1.3772 4.8879 3.1516

JOB |

Energies

Energy Value Units
SCF Done: -1001.42990588 Eh
Zero-point correction 0.373307 Eh
Thermal correction to Energy 0.393140 Eh
Thermal correction to Enthalpy 0.394084 Eh
Thermal correction to Gibbs Free Energy 0.322536 Eh
Sum of electronic and zero-point Energies -1001.056598 Eh
Sum of electronic and thermal Energies -1001.036766 Eh
Sum of electronic and thermal Enthalpies -1001.035822 Eh
Sum of electronic and thermal Free Energies -1001.107370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 0.0032 0.0622 0.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3890 -130.9789 -162.6990 -1.3151 4.7903 2.8753

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