GENERAL INFO

Title: 000130693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75549
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: -922.148746300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2353 -1.6887 -0.4921 2.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5929 -112.1250 -139.1238 4.3805 -1.6809 -0.7203

JOB |

Energies

Energy Value Units
SCF Done: -922.148748539 Eh
Zero-point correction 0.321583 Eh
Thermal correction to Energy 0.340393 Eh
Thermal correction to Enthalpy 0.341337 Eh
Thermal correction to Gibbs Free Energy 0.274831 Eh
Sum of electronic and zero-point Energies -921.827165 Eh
Sum of electronic and thermal Energies -921.808355 Eh
Sum of electronic and thermal Enthalpies -921.807411 Eh
Sum of electronic and thermal Free Energies -921.873918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2897 1.6436 -0.5056 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6163 -112.0710 -139.1305 4.2596 1.5658 0.4260

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