GENERAL INFO

Title: 000287581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.48738207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 1.6497 -0.0297 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8751 -121.9294 -148.5478 11.9038 4.1421 5.5037

JOB |

Energies

Energy Value Units
SCF Done: -1072.48737764 Eh
Zero-point correction 0.327734 Eh
Thermal correction to Energy 0.349985 Eh
Thermal correction to Enthalpy 0.350929 Eh
Thermal correction to Gibbs Free Energy 0.274176 Eh
Sum of electronic and zero-point Energies -1072.159644 Eh
Sum of electronic and thermal Energies -1072.137393 Eh
Sum of electronic and thermal Enthalpies -1072.136449 Eh
Sum of electronic and thermal Free Energies -1072.213202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -1.6354 -0.0004 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5229 -121.1600 -148.9054 11.8376 -2.6755 -4.6818

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