GENERAL INFO

Title: 000237298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O2
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: -1037.51129914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -1.4394 0.0034 1.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9082 -141.2338 -120.1218 -0.0247 -9.7722 0.0684

JOB |

Energies

Energy Value Units
SCF Done: -1037.51138380 Eh
Zero-point correction 0.361951 Eh
Thermal correction to Energy 0.383035 Eh
Thermal correction to Enthalpy 0.383979 Eh
Thermal correction to Gibbs Free Energy 0.310849 Eh
Sum of electronic and zero-point Energies -1037.149433 Eh
Sum of electronic and thermal Energies -1037.128349 Eh
Sum of electronic and thermal Enthalpies -1037.127405 Eh
Sum of electronic and thermal Free Energies -1037.200535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0006 1.4395 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1752 -120.8509 -141.6541 -10.4954 0.0045 -0.0010

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