GENERAL INFO

Title: 000226218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O
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: -846.997678351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 -0.5948 0.6314 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4888 -114.5568 -118.8662 -1.7381 1.7353 1.2375

JOB |

Energies

Energy Value Units
SCF Done: -846.997735244 Eh
Zero-point correction 0.315763 Eh
Thermal correction to Energy 0.333887 Eh
Thermal correction to Enthalpy 0.334831 Eh
Thermal correction to Gibbs Free Energy 0.268999 Eh
Sum of electronic and zero-point Energies -846.681973 Eh
Sum of electronic and thermal Energies -846.663849 Eh
Sum of electronic and thermal Enthalpies -846.662904 Eh
Sum of electronic and thermal Free Energies -846.728736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4873 0.8398 -0.6021 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0096 -115.0242 -118.7712 1.5961 -1.6776 1.2556

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