GENERAL INFO

Title: 000247590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.503641065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 3.1968 -3.6540 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6527 -136.4715 -131.1285 7.4744 5.3265 4.8901

JOB |

Energies

Energy Value Units
SCF Done: -998.503615353 Eh
Zero-point correction 0.346097 Eh
Thermal correction to Energy 0.367517 Eh
Thermal correction to Enthalpy 0.368461 Eh
Thermal correction to Gibbs Free Energy 0.294369 Eh
Sum of electronic and zero-point Energies -998.157518 Eh
Sum of electronic and thermal Energies -998.136099 Eh
Sum of electronic and thermal Enthalpies -998.135155 Eh
Sum of electronic and thermal Free Energies -998.209246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.1033 3.7418 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9793 -137.4435 -132.1391 -5.8170 4.9506 -4.4148

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