GENERAL INFO

Title: 000154522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.256114029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0537 2.4441 -1.2103 2.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5211 -121.0825 -141.8186 -17.1025 6.3039 10.4575

JOB |

Energies

Energy Value Units
SCF Done: -997.256111967 Eh
Zero-point correction 0.325367 Eh
Thermal correction to Energy 0.344936 Eh
Thermal correction to Enthalpy 0.345880 Eh
Thermal correction to Gibbs Free Energy 0.278227 Eh
Sum of electronic and zero-point Energies -996.930745 Eh
Sum of electronic and thermal Energies -996.911176 Eh
Sum of electronic and thermal Enthalpies -996.910232 Eh
Sum of electronic and thermal Free Energies -996.977885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1061 -2.4005 1.2499 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0837 -121.2635 -142.0893 16.3793 -6.2699 10.1772

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