GENERAL INFO

Title: 000297357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187183
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: -1072.48008400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 0.2204 2.6010 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7802 -108.3751 -157.8041 5.6920 -0.3100 -0.3286

JOB |

Energies

Energy Value Units
SCF Done: -1072.48019976 Eh
Zero-point correction 0.325628 Eh
Thermal correction to Energy 0.346845 Eh
Thermal correction to Enthalpy 0.347789 Eh
Thermal correction to Gibbs Free Energy 0.272935 Eh
Sum of electronic and zero-point Energies -1072.154572 Eh
Sum of electronic and thermal Energies -1072.133355 Eh
Sum of electronic and thermal Enthalpies -1072.132410 Eh
Sum of electronic and thermal Free Energies -1072.207265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 -0.2865 -2.6074 2.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9808 -111.2564 -157.4026 -6.1008 0.1018 0.7207

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