GENERAL INFO

Title: 000252300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32O4
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: -1233.02105906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 1.0294 -1.5097 1.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4357 -160.1078 -169.1037 -26.8078 -23.4172 -7.4977

JOB |

Energies

Energy Value Units
SCF Done: -1233.02090112 Eh
Zero-point correction 0.506358 Eh
Thermal correction to Energy 0.534262 Eh
Thermal correction to Enthalpy 0.535206 Eh
Thermal correction to Gibbs Free Energy 0.449467 Eh
Sum of electronic and zero-point Energies -1232.514543 Eh
Sum of electronic and thermal Energies -1232.486639 Eh
Sum of electronic and thermal Enthalpies -1232.485695 Eh
Sum of electronic and thermal Free Energies -1232.571434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 0.3305 1.7694 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2143 -167.1382 -161.5239 34.2531 -8.4593 7.0990

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