GENERAL INFO

Title: 000232016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O2
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: -1079.19257273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.0006 0.1281 0.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3422 -144.2475 -166.6785 -0.0003 0.4366 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1079.19257531 Eh
Zero-point correction 0.426357 Eh
Thermal correction to Energy 0.452075 Eh
Thermal correction to Enthalpy 0.453020 Eh
Thermal correction to Gibbs Free Energy 0.370059 Eh
Sum of electronic and zero-point Energies -1078.766218 Eh
Sum of electronic and thermal Energies -1078.740500 Eh
Sum of electronic and thermal Enthalpies -1078.739556 Eh
Sum of electronic and thermal Free Energies -1078.822516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0005 0.1281 0.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3392 -144.2475 -166.6809 0.0000 0.2504 -0.0026

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