GENERAL INFO

Title: 000044468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28717
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: -994.900810198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8280 -0.0251 2.6385 2.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6055 -115.1416 -144.0198 -1.3965 -9.8204 -7.1662

JOB |

Energies

Energy Value Units
SCF Done: -994.900783820 Eh
Zero-point correction 0.283042 Eh
Thermal correction to Energy 0.300234 Eh
Thermal correction to Enthalpy 0.301178 Eh
Thermal correction to Gibbs Free Energy 0.238892 Eh
Sum of electronic and zero-point Energies -994.617742 Eh
Sum of electronic and thermal Energies -994.600550 Eh
Sum of electronic and thermal Enthalpies -994.599606 Eh
Sum of electronic and thermal Free Energies -994.661892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8491 -0.0893 2.6303 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7227 -114.8645 -144.5112 -1.0002 -8.9439 -6.6382

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