GENERAL INFO

Title: 000167663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -921.010848532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3458 -0.8243 2.1950 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6148 -112.9057 -134.5209 8.1763 -11.2902 0.5200

JOB |

Energies

Energy Value Units
SCF Done: -921.010855949 Eh
Zero-point correction 0.303273 Eh
Thermal correction to Energy 0.319541 Eh
Thermal correction to Enthalpy 0.320485 Eh
Thermal correction to Gibbs Free Energy 0.260543 Eh
Sum of electronic and zero-point Energies -920.707583 Eh
Sum of electronic and thermal Energies -920.691315 Eh
Sum of electronic and thermal Enthalpies -920.690371 Eh
Sum of electronic and thermal Free Energies -920.750313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3384 0.7984 -2.2090 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2274 -112.8691 -134.4025 -7.8947 11.0598 0.1914

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