GENERAL INFO

Title: 000280768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O4
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: -1190.19457569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 -0.8935 0.1221 0.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4243 -148.6104 -160.0773 -2.4100 18.3013 3.1509

JOB |

Energies

Energy Value Units
SCF Done: -1190.19448423 Eh
Zero-point correction 0.409987 Eh
Thermal correction to Energy 0.434452 Eh
Thermal correction to Enthalpy 0.435396 Eh
Thermal correction to Gibbs Free Energy 0.351671 Eh
Sum of electronic and zero-point Energies -1189.784497 Eh
Sum of electronic and thermal Energies -1189.760033 Eh
Sum of electronic and thermal Enthalpies -1189.759088 Eh
Sum of electronic and thermal Free Energies -1189.842813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3213 -0.9271 0.1154 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4788 -148.3530 -157.2820 -3.2175 19.0931 1.7807

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