GENERAL INFO

Title: 000042925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.837767298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0827 1.4375 0.1451 1.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5588 -113.1813 -129.0199 3.3325 1.5958 -0.9264

JOB |

Energies

Energy Value Units
SCF Done: -845.837748526 Eh
Zero-point correction 0.295658 Eh
Thermal correction to Energy 0.312565 Eh
Thermal correction to Enthalpy 0.313509 Eh
Thermal correction to Gibbs Free Energy 0.252068 Eh
Sum of electronic and zero-point Energies -845.542091 Eh
Sum of electronic and thermal Energies -845.525184 Eh
Sum of electronic and thermal Enthalpies -845.524240 Eh
Sum of electronic and thermal Free Energies -845.585680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0629 -1.4476 0.1860 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6638 -113.0194 -129.0521 3.4612 -1.7211 0.4260

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