GENERAL INFO

Title: 000235621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O3
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: -1151.89253773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.1544 1.0312 1.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7632 -166.9109 -141.7156 0.0791 0.0313 -3.5018

JOB |

Energies

Energy Value Units
SCF Done: -1151.89248103 Eh
Zero-point correction 0.393845 Eh
Thermal correction to Energy 0.417351 Eh
Thermal correction to Enthalpy 0.418295 Eh
Thermal correction to Gibbs Free Energy 0.335240 Eh
Sum of electronic and zero-point Energies -1151.498636 Eh
Sum of electronic and thermal Energies -1151.475130 Eh
Sum of electronic and thermal Enthalpies -1151.474186 Eh
Sum of electronic and thermal Free Energies -1151.557241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.0426 0.0123 1.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7598 -141.2898 -167.3820 0.0025 0.0410 0.2033

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