GENERAL INFO

Title: 000081543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 3
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: -1113.80502298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9493 1.0903 0.2018 1.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9728 -125.2145 -152.2162 -21.6234 0.4275 -12.1577

JOB |

Energies

Energy Value Units
SCF Done: -1113.80507131 Eh
Zero-point correction 0.384621 Eh
Thermal correction to Energy 0.408795 Eh
Thermal correction to Enthalpy 0.409739 Eh
Thermal correction to Gibbs Free Energy 0.328999 Eh
Sum of electronic and zero-point Energies -1113.420450 Eh
Sum of electronic and thermal Energies -1113.396276 Eh
Sum of electronic and thermal Enthalpies -1113.395332 Eh
Sum of electronic and thermal Free Energies -1113.476072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1159 0.9060 0.2556 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3555 -131.9511 -153.0194 -21.3598 1.1941 -10.8775

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