GENERAL INFO

Title: 000296708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189567
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: -1002.81072914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7418 -0.5328 -2.6722 2.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8057 -148.3829 -140.7332 2.4999 -3.2553 2.3692

JOB |

Energies

Energy Value Units
SCF Done: -1002.81073684 Eh
Zero-point correction 0.406126 Eh
Thermal correction to Energy 0.428817 Eh
Thermal correction to Enthalpy 0.429761 Eh
Thermal correction to Gibbs Free Energy 0.351465 Eh
Sum of electronic and zero-point Energies -1002.404611 Eh
Sum of electronic and thermal Energies -1002.381920 Eh
Sum of electronic and thermal Enthalpies -1002.380976 Eh
Sum of electronic and thermal Free Energies -1002.459272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.2603 2.6958 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9846 -148.4708 -140.5078 -3.6106 -2.9956 -1.3794

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