GENERAL INFO

Title: 000044460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -994.903503650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9563 0.5106 -2.1847 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2275 -115.3381 -145.1098 -4.2163 1.2243 4.5412

JOB |

Energies

Energy Value Units
SCF Done: -994.903474260 Eh
Zero-point correction 0.283417 Eh
Thermal correction to Energy 0.300487 Eh
Thermal correction to Enthalpy 0.301431 Eh
Thermal correction to Gibbs Free Energy 0.239550 Eh
Sum of electronic and zero-point Energies -994.620057 Eh
Sum of electronic and thermal Energies -994.602987 Eh
Sum of electronic and thermal Enthalpies -994.602043 Eh
Sum of electronic and thermal Free Energies -994.663925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9489 0.4955 2.1948 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5307 -115.2905 -145.2490 4.1401 0.8598 -4.1573

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