GENERAL INFO

Title: 000115279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.151098058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 0.0777 0.5828 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6035 -114.9105 -136.0797 1.2849 0.4094 10.0986

JOB |

Energies

Energy Value Units
SCF Done: -922.151092127 Eh
Zero-point correction 0.321555 Eh
Thermal correction to Energy 0.340338 Eh
Thermal correction to Enthalpy 0.341283 Eh
Thermal correction to Gibbs Free Energy 0.275578 Eh
Sum of electronic and zero-point Energies -921.829537 Eh
Sum of electronic and thermal Energies -921.810754 Eh
Sum of electronic and thermal Enthalpies -921.809809 Eh
Sum of electronic and thermal Free Energies -921.875514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 -0.0862 0.5787 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3435 -114.3236 -136.7198 1.3459 -0.5249 -9.3897

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