GENERAL INFO

Title: 000290616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O
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: -1002.81301989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8399 0.0043 0.2502 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6743 -140.8876 -143.2418 0.0390 2.9527 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -1002.81299894 Eh
Zero-point correction 0.405784 Eh
Thermal correction to Energy 0.428229 Eh
Thermal correction to Enthalpy 0.429173 Eh
Thermal correction to Gibbs Free Energy 0.353522 Eh
Sum of electronic and zero-point Energies -1002.407215 Eh
Sum of electronic and thermal Energies -1002.384770 Eh
Sum of electronic and thermal Enthalpies -1002.383826 Eh
Sum of electronic and thermal Free Energies -1002.459477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8503 0.0003 -0.1474 1.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5200 -140.8854 -143.5380 -0.0042 -2.6376 -0.0106

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