GENERAL INFO

Title: 000231672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139911
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: -1233.00858679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1971 -0.4523 3.1010 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4755 -171.1334 -165.3177 -18.0261 -6.5125 3.7046

JOB |

Energies

Energy Value Units
SCF Done: -1233.00870639 Eh
Zero-point correction 0.507970 Eh
Thermal correction to Energy 0.534674 Eh
Thermal correction to Enthalpy 0.535618 Eh
Thermal correction to Gibbs Free Energy 0.453859 Eh
Sum of electronic and zero-point Energies -1232.500737 Eh
Sum of electronic and thermal Energies -1232.474032 Eh
Sum of electronic and thermal Enthalpies -1232.473088 Eh
Sum of electronic and thermal Free Energies -1232.554848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2776 0.1637 2.9924 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0229 -170.0258 -165.8958 -18.4033 3.6767 -4.6210

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