GENERAL INFO

Title: 000070406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47128
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: -845.831344657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 -0.2980 -1.6683 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7216 -104.8285 -129.6015 1.0730 -6.1953 3.4132

JOB |

Energies

Energy Value Units
SCF Done: -845.831335090 Eh
Zero-point correction 0.295632 Eh
Thermal correction to Energy 0.312750 Eh
Thermal correction to Enthalpy 0.313695 Eh
Thermal correction to Gibbs Free Energy 0.250236 Eh
Sum of electronic and zero-point Energies -845.535703 Eh
Sum of electronic and thermal Energies -845.518585 Eh
Sum of electronic and thermal Enthalpies -845.517641 Eh
Sum of electronic and thermal Free Energies -845.581099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 0.3117 1.6666 1.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6448 -104.7744 -129.8459 -0.9486 5.9601 2.9132

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