GENERAL INFO

Title: 000244980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O5
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: -1147.52380625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3870 0.2075 2.5036 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9292 -130.0953 -149.1889 10.9282 16.0283 2.9693

JOB |

Energies

Energy Value Units
SCF Done: -1147.52375024 Eh
Zero-point correction 0.329050 Eh
Thermal correction to Energy 0.352757 Eh
Thermal correction to Enthalpy 0.353701 Eh
Thermal correction to Gibbs Free Energy 0.272144 Eh
Sum of electronic and zero-point Energies -1147.194700 Eh
Sum of electronic and thermal Energies -1147.170993 Eh
Sum of electronic and thermal Enthalpies -1147.170049 Eh
Sum of electronic and thermal Free Energies -1147.251606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 0.6886 2.4123 2.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4454 -130.1387 -149.3092 12.8023 14.1152 -0.5079

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