GENERAL INFO

Title: 000264875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O2
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: -1077.95667136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 3.6970 -1.3251 3.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1435 -154.6638 -138.5864 -5.2904 -3.4019 -4.3058

JOB |

Energies

Energy Value Units
SCF Done: -1077.95653072 Eh
Zero-point correction 0.407127 Eh
Thermal correction to Energy 0.432068 Eh
Thermal correction to Enthalpy 0.433012 Eh
Thermal correction to Gibbs Free Energy 0.349885 Eh
Sum of electronic and zero-point Energies -1077.549404 Eh
Sum of electronic and thermal Energies -1077.524463 Eh
Sum of electronic and thermal Enthalpies -1077.523519 Eh
Sum of electronic and thermal Free Energies -1077.606646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -3.8795 -0.5673 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6735 -147.5858 -146.4012 2.1363 5.1123 -9.1611

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