GENERAL INFO

Title: 000044280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28854
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: -845.809352557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -0.2230 -1.5768 1.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8036 -106.0157 -126.6756 -2.8383 2.7665 -5.9797

JOB |

Energies

Energy Value Units
SCF Done: -845.809344352 Eh
Zero-point correction 0.295451 Eh
Thermal correction to Energy 0.311576 Eh
Thermal correction to Enthalpy 0.312520 Eh
Thermal correction to Gibbs Free Energy 0.253251 Eh
Sum of electronic and zero-point Energies -845.513893 Eh
Sum of electronic and thermal Energies -845.497768 Eh
Sum of electronic and thermal Enthalpies -845.496824 Eh
Sum of electronic and thermal Free Energies -845.556093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3615 -0.1511 -1.5797 1.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6641 -105.7699 -126.8858 -3.1003 2.9241 -5.1058

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